4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide

C17H29N5O3 — CID 66575924

IUPAC4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)CC1
InChIInChI=1S/C17H29N5O3/c1-17(2,24)8-9-19-15-13(14(18)23)10-20-16(22-15)21-11-4-6-12(25-3)7-5-11/h10-12,24H,4-9H2,1-3H3,(H2,18,23)(H2,19,20,21,22)
InChIKeyLIHCDBUMTASPDF-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.52
Rot. Bonds8

About 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide

4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 66575924) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID66575924
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)CC1
InChIInChI=1S/C17H29N5O3/c1-17(2,24)8-9-19-15-13(14(18)23)10-20-16(22-15)21-11-4-6-12(25-3)7-5-11/h10-12,24H,4-9H2,1-3H3,(H2,18,23)(H2,19,20,21,22)
InChIKeyLIHCDBUMTASPDF-UHFFFAOYSA-N
XLogP1.52
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 66575924) is 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide is COC1CCC(Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)CC1.
What is the InChIKey of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is LIHCDBUMTASPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-17(2,24)8-9-19-15-13(14(18)23)10-20-16(22-15)21-11-4-6-12(25-3)7-5-11/h10-12,24H,4-9H2,1-3H3,(H2,18,23)(H2,19,20,21,22).
What are the key properties of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66575924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).