6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one

C17H29N5O2 — CID 134451369

IUPAC6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(NC3CCCCC3N)cc2=O)CC1
InChIInChI=1S/C17H29N5O2/c1-21-8-6-17(24,7-9-21)11-22-12-19-15(10-16(22)23)20-14-5-3-2-4-13(14)18/h10,12-14,20,24H,2-9,11,18H2,1H3
InChIKeyKZZXJNLREMWNJR-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.38
Rot. Bonds4

About 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one

6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 134451369) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID134451369
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(NC3CCCCC3N)cc2=O)CC1
InChIInChI=1S/C17H29N5O2/c1-21-8-6-17(24,7-9-21)11-22-12-19-15(10-16(22)23)20-14-5-3-2-4-13(14)18/h10,12-14,20,24H,2-9,11,18H2,1H3
InChIKeyKZZXJNLREMWNJR-UHFFFAOYSA-N
XLogP0.38
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 134451369) is 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is CN1CCC(O)(Cn2cnc(NC3CCCCC3N)cc2=O)CC1.
What is the InChIKey of 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is KZZXJNLREMWNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-21-8-6-17(24,7-9-21)11-22-12-19-15(10-16(22)23)20-14-5-3-2-4-13(14)18/h10,12-14,20,24H,2-9,11,18H2,1H3.
What are the key properties of 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one has a molecular weight of 335.45 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134451369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).