6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane

C29H37ClF3N6OP — CID 170633134

IUPAC6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane
SMILESC=C(CCC(C)/N=C/C(C)CC)C(C)Nc1ncnc2c(C(F)(F)F)cc(Cl)cc12.[H]/P=C(\OC)c1cc(C)ncn1
InChIInChI=1S/C22H28ClF3N4.C7H9N2OP/c1-6-13(2)11-27-15(4)8-7-14(3)16(5)30-21-18-9-17(23)10-19(22(24,25)26)20(18)28-12-29-21;1-5-3-6(7(11)10-2)9-4-8-5/h9-13,15-16H,3,6-8H2,1-2,4-5H3,(H,28,29,30);3-4,11H,1-2H3/b27-11+;
InChIKeyVNDDRKDMKGMSJA-WVNJMUEZSA-N
MW609.08 g/mol
LogP8.00
Rot. Bonds11

About 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane

6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane (PubChem CID 170633134) has the molecular formula C29H37ClF3N6OP and a molecular weight of 609.08 g/mol. Its IUPAC name is 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane.

Molecular Properties

Compound Name6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane
PubChem CID170633134
Molecular FormulaC29H37ClF3N6OP
Molecular Weight609.08 g/mol
Exact Mass608.24
IUPAC Name6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane
SMILESC=C(CCC(C)/N=C/C(C)CC)C(C)Nc1ncnc2c(C(F)(F)F)cc(Cl)cc12.[H]/P=C(\OC)c1cc(C)ncn1
InChIInChI=1S/C22H28ClF3N4.C7H9N2OP/c1-6-13(2)11-27-15(4)8-7-14(3)16(5)30-21-18-9-17(23)10-19(22(24,25)26)20(18)28-12-29-21;1-5-3-6(7(11)10-2)9-4-8-5/h9-13,15-16H,3,6-8H2,1-2,4-5H3,(H,28,29,30);3-4,11H,1-2H3/b27-11+;
InChIKeyVNDDRKDMKGMSJA-WVNJMUEZSA-N
XLogP8.00
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine
CID 176683143
methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
CID 174298372
6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
CID 170633154
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
CID 166541976
N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine
CID 67599235
N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide
CID 174032245
8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine
CID 67890338
N-[1-(2-chlorophenyl)propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 167746923
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999
6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
CID 155728761
6,8-dichloro-N-methylquinazolin-4-amine
CID 60726169
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80768561

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane?
The IUPAC name of 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane (CID 170633134) is 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane.
What is the SMILES notation for 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane?
The canonical SMILES for 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane is C=C(CCC(C)/N=C/C(C)CC)C(C)Nc1ncnc2c(C(F)(F)F)cc(Cl)cc12.[H]/P=C(\OC)c1cc(C)ncn1.
What is the InChIKey of 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane?
The InChIKey is VNDDRKDMKGMSJA-WVNJMUEZSA-N. The full InChI is InChI=1S/C22H28ClF3N4.C7H9N2OP/c1-6-13(2)11-27-15(4)8-7-14(3)16(5)30-21-18-9-17(23)10-19(22(24,25)26)20(18)28-12-29-21;1-5-3-6(7(11)10-2)9-4-8-5/h9-13,15-16H,3,6-8H2,1-2,4-5H3,(H,28,29,30);3-4,11H,1-2H3/b27-11+;.
What are the key properties of 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane?
6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane has a molecular weight of 609.08 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane is sourced from PubChem (CID 170633134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).