1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane

C56H100N4O2 — CID 168902844

IUPAC1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane
SMILESC=C(C)CCCC.C=C(C)c1cnc(Nc2ccc(C(=O)CC)c(C(C)(C)C)c2)nc1N.CC.CCC(C)=O.CCCC.CCCCC.CCCCCC.CCc1ccccc1
InChIInChI=1S/C20H26N4O.C8H10.C7H14.C6H14.C5H12.C4H8O.C4H10.C2H6/c1-7-17(25)14-9-8-13(10-16(14)20(4,5)6)23-19-22-11-15(12(2)3)18(21)24-19;1-2-8-6-4-3-5-7-8;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2;1-3-4(2)5;1-3-4-2;1-2/h8-11H,2,7H2,1,3-6H3,(H3,21,22,23,24);3-7H,2H2,1H3;2,4-6H2,1,3H3;3-6H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeySQDWLRYZRMKPOR-UHFFFAOYSA-N
MW861.44 g/mol
LogP18.33
Rot. Bonds16

About 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane

1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane (PubChem CID 168902844) has the molecular formula C56H100N4O2 and a molecular weight of 861.44 g/mol. Its IUPAC name is 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane.

Molecular Properties

Compound Name1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane
PubChem CID168902844
Molecular FormulaC56H100N4O2
Molecular Weight861.44 g/mol
Exact Mass860.78
IUPAC Name1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane
SMILESC=C(C)CCCC.C=C(C)c1cnc(Nc2ccc(C(=O)CC)c(C(C)(C)C)c2)nc1N.CC.CCC(C)=O.CCCC.CCCCC.CCCCCC.CCc1ccccc1
InChIInChI=1S/C20H26N4O.C8H10.C7H14.C6H14.C5H12.C4H8O.C4H10.C2H6/c1-7-17(25)14-9-8-13(10-16(14)20(4,5)6)23-19-22-11-15(12(2)3)18(21)24-19;1-2-8-6-4-3-5-7-8;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2;1-3-4(2)5;1-3-4-2;1-2/h8-11H,2,7H2,1,3-6H3,(H3,21,22,23,24);3-7H,2H2,1H3;2,4-6H2,1,3H3;3-6H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeySQDWLRYZRMKPOR-UHFFFAOYSA-N
XLogP18.33
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.44
LogP ≤ 518.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane with MolForge

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Related Compounds

ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
CID 143902091
ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate
CID 167516983
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808715
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167516550
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol
CID 167517117
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane?
The IUPAC name of 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane (CID 168902844) is 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane.
What is the SMILES notation for 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane?
The canonical SMILES for 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane is C=C(C)CCCC.C=C(C)c1cnc(Nc2ccc(C(=O)CC)c(C(C)(C)C)c2)nc1N.CC.CCC(C)=O.CCCC.CCCCC.CCCCCC.CCc1ccccc1.
What is the InChIKey of 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane?
The InChIKey is SQDWLRYZRMKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.C8H10.C7H14.C6H14.C5H12.C4H8O.C4H10.C2H6/c1-7-17(25)14-9-8-13(10-16(14)20(4,5)6)23-19-22-11-15(12(2)3)18(21)24-19;1-2-8-6-4-3-5-7-8;1-4-5-6-7(2)3;1-3-5-6-4-2;1-3-5-4-2;1-3-4(2)5;1-3-4-2;1-2/h8-11H,2,7H2,1,3-6H3,(H3,21,22,23,24);3-7H,2H2,1H3;2,4-6H2,1,3H3;3-6H2,1-2H3;3-5H2,1-2H3;3H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane?
1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane has a molecular weight of 861.44 g/mol, XLogP of 18.33, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-amino-5-prop-1-en-2-ylpyrimidin-2-yl)amino]-2-tert-butylphenyl]propan-1-one;butane;butan-2-one;ethane;ethylbenzene;hexane;2-methylhex-1-ene;pentane is sourced from PubChem (CID 168902844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).