4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide

C17H27N5O3 — CID 78044446

IUPAC4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC1(Nc2ncc(C(N)=O)c(NC3CCCC(O)C3)n2)CCOCC1
InChIInChI=1S/C17H27N5O3/c1-17(5-7-25-8-6-17)22-16-19-10-13(14(18)24)15(21-16)20-11-3-2-4-12(23)9-11/h10-12,23H,2-9H2,1H3,(H2,18,24)(H2,19,20,21,22)
InChIKeyOYQLWCTXPPGDCK-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.27
Rot. Bonds5

About 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide

4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 78044446) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID78044446
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC1(Nc2ncc(C(N)=O)c(NC3CCCC(O)C3)n2)CCOCC1
InChIInChI=1S/C17H27N5O3/c1-17(5-7-25-8-6-17)22-16-19-10-13(14(18)24)15(21-16)20-11-3-2-4-12(23)9-11/h10-12,23H,2-9H2,1H3,(H2,18,24)(H2,19,20,21,22)
InChIKeyOYQLWCTXPPGDCK-UHFFFAOYSA-N
XLogP1.27
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Cc-90001
CID 71237511
4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66575844
4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237369
2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
CID 156612911
4-((1R,3S)-3-hydroxycyclohexylamino)-2-(4-(2,2,2-trifluoroethoxy)cyclohexyl-amino)pyrimidine-5-carboxamide
CID 66575842
4-[(3-Hydroxy-3-methylbutyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66575924
2-(4,4-difluorocyclohexylamino)-4-((1R,3S)-3-hydroxycyclohexylamino)pyrimidine-5-carboxamide
CID 66575928
4-[[(1R,3S)-3-methoxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66576005
4-(Tert-butylamino)-2-((trans-4-hydroxycyclohexyl)amino)pyrimidine-5-carboxamide
CID 70982421
4-(1-Bicyclo[1.1.1]pentanylamino)-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 70982438
4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237065
4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237091

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide (CID 78044446) is 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide is CC1(Nc2ncc(C(N)=O)c(NC3CCCC(O)C3)n2)CCOCC1.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is OYQLWCTXPPGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-17(5-7-25-8-6-17)22-16-19-10-13(14(18)24)15(21-16)20-11-3-2-4-12(23)9-11/h10-12,23H,2-9H2,1H3,(H2,18,24)(H2,19,20,21,22).
What are the key properties of 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide?
4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 78044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).