4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one

C11H17N3O2 — CID 5273916

IUPAC4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one
SMILESNc1ccn([C@H]2CCC[C@@H](CO)C2)c(=O)n1
InChIInChI=1S/C11H17N3O2/c12-10-4-5-14(11(16)13-10)9-3-1-2-8(6-9)7-15/h4-5,8-9,15H,1-3,6-7H2,(H2,12,13,16)/t8-,9+/m1/s1
InChIKeyKYBALDDLTQQPNW-BDAKNGLRSA-N
MW223.28 g/mol
LogP0.55
Rot. Bonds2

About 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one

4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one (PubChem CID 5273916) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one
PubChem CID5273916
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one
SMILESNc1ccn([C@H]2CCC[C@@H](CO)C2)c(=O)n1
InChIInChI=1S/C11H17N3O2/c12-10-4-5-14(11(16)13-10)9-3-1-2-8(6-9)7-15/h4-5,8-9,15H,1-3,6-7H2,(H2,12,13,16)/t8-,9+/m1/s1
InChIKeyKYBALDDLTQQPNW-BDAKNGLRSA-N
XLogP0.55
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 476779
4-amino-1-[(3S,4S)-3,4-bis(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 6481645
1-(3,4-Bis(hydroxymethyl)cyclopentyl)-4-imino-3,4-dihydro-2(1H)-pyrimidinone
CID 373956
4-Amino-1-[3,4-bis(hydroxymethyl)cyclohexyl]pyrimidin-2-one
CID 18950498
4-Amino-1-[1-[2-(hydroxymethyl)cyclopropyl]ethyl]pyrimidin-2-one
CID 20231119
4-amino-1-[(4R)-4-amino-7-hydroxyheptyl]pyrimidin-2-one
CID 52919784
[1-[(4R)-4-amino-7-hydroxyheptyl]-2-oxopyrimidin-4-yl]urea
CID 52919900
4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one
CID 67860629
4-Amino-1-[2-(1-hydroxyethyl)-3-(hydroxymethyl)cyclobutyl]pyrimidin-2-one
CID 67910727
4-Amino-1-(4-amino-7-hydroxyheptyl)pyrimidin-2-one
CID 75954123
[1-(4-Amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea
CID 75954171
4-Amino-1-(1-hydroxy-4-methylhexyl)pyrimidin-2-one
CID 123590345

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one (CID 5273916) is 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one is Nc1ccn([C@H]2CCC[C@@H](CO)C2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
The InChIKey is KYBALDDLTQQPNW-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-10-4-5-14(11(16)13-10)9-3-1-2-8(6-9)7-15/h4-5,8-9,15H,1-3,6-7H2,(H2,12,13,16)/t8-,9+/m1/s1.
What are the key properties of 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one?
4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one has a molecular weight of 223.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one is sourced from PubChem (CID 5273916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).