2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide

C26H33N5O5 — CID 157420400

IUPAC2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)CC1CCCCC1Nc1nc(Nc2cc(C(=O)COCCO)ccc2C)ncc1C(N)=O
InChIInChI=1S/C26H33N5O5/c1-3-19(33)12-17-6-4-5-7-21(17)29-25-20(24(27)35)14-28-26(31-25)30-22-13-18(9-8-16(22)2)23(34)15-36-11-10-32/h3,8-9,13-14,17,21,32H,1,4-7,10-12,15H2,2H3,(H2,27,35)(H2,28,29,30,31)
InChIKeyBPIJVAHCZAMLBI-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.94
Rot. Bonds13

About 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide

2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 157420400) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID157420400
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)CC1CCCCC1Nc1nc(Nc2cc(C(=O)COCCO)ccc2C)ncc1C(N)=O
InChIInChI=1S/C26H33N5O5/c1-3-19(33)12-17-6-4-5-7-21(17)29-25-20(24(27)35)14-28-26(31-25)30-22-13-18(9-8-16(22)2)23(34)15-36-11-10-32/h3,8-9,13-14,17,21,32H,1,4-7,10-12,15H2,2H3,(H2,27,35)(H2,28,29,30,31)
InChIKeyBPIJVAHCZAMLBI-UHFFFAOYSA-N
XLogP2.94
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-4-[[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
CID 90331101
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
CID 129132685
2-(tert-butylamino)-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carboxamide
CID 71237164
3-[[5-chloro-4-[[(1S,2S)-4-cyclobutyl-2-(prop-2-enoylamino)cyclopentyl]amino]pyrimidin-2-yl]amino]-4-methylbenzamide
CID 126549387
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
4-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylsulfonylpyrimidine-5-carboxamide
CID 70981402
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159120995
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184610
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 144808737

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide (CID 157420400) is 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide is C=CC(=O)CC1CCCCC1Nc1nc(Nc2cc(C(=O)COCCO)ccc2C)ncc1C(N)=O.
What is the InChIKey of 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is BPIJVAHCZAMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-3-19(33)12-17-6-4-5-7-21(17)29-25-20(24(27)35)14-28-26(31-25)30-22-13-18(9-8-16(22)2)23(34)15-36-11-10-32/h3,8-9,13-14,17,21,32H,1,4-7,10-12,15H2,2H3,(H2,27,35)(H2,28,29,30,31).
What are the key properties of 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.94, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-hydroxyethoxy)acetyl]-2-methylanilino]-4-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 157420400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).