2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide

C27H38N6O3 — CID 123644513

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
SMILESC=CC=C(OC)c1ccc(CNC(=O)c2cnc(NCCCC)nc2NCC2CCC(O)CC2)cn1
InChIInChI=1S/C27H38N6O3/c1-4-6-14-28-27-32-18-22(25(33-27)30-15-19-8-11-21(34)12-9-19)26(35)31-17-20-10-13-23(29-16-20)24(36-3)7-5-2/h5,7,10,13,16,18-19,21,34H,2,4,6,8-9,11-12,14-15,17H2,1,3H3,(H,31,35)(H2,28,30,32,33)
InChIKeyKTCQNUWSLDEKQC-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.15
Rot. Bonds13

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide (PubChem CID 123644513) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
PubChem CID123644513
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
SMILESC=CC=C(OC)c1ccc(CNC(=O)c2cnc(NCCCC)nc2NCC2CCC(O)CC2)cn1
InChIInChI=1S/C27H38N6O3/c1-4-6-14-28-27-32-18-22(25(33-27)30-15-19-8-11-21(34)12-9-19)26(35)31-17-20-10-13-23(29-16-20)24(36-3)7-5-2/h5,7,10,13,16,18-19,21,34H,2,4,6,8-9,11-12,14-15,17H2,1,3H3,(H,31,35)(H2,28,30,32,33)
InChIKeyKTCQNUWSLDEKQC-UHFFFAOYSA-N
XLogP4.15
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 134163999
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
CID 123879476
4-[[[5-[5-[(benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 123148798
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118439812
2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 144944316
ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 178100274
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
3-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106137969
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253
2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 144944254

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide (CID 123644513) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide is C=CC=C(OC)c1ccc(CNC(=O)c2cnc(NCCCC)nc2NCC2CCC(O)CC2)cn1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is KTCQNUWSLDEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-4-6-14-28-27-32-18-22(25(33-27)30-15-19-8-11-21(34)12-9-19)26(35)31-17-20-10-13-23(29-16-20)24(36-3)7-5-2/h5,7,10,13,16,18-19,21,34H,2,4,6,8-9,11-12,14-15,17H2,1,3H3,(H,31,35)(H2,28,30,32,33).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.15, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 123644513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).