5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one

C9H12ClN3O2 — CID 136976585

IUPAC5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(CO)CC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-6-7(12-5-13-8(6)15)11-3-9(4-14)1-2-9/h5,14H,1-4H2,(H2,11,12,13,15)
InChIKeyPWKSRDNUMWKLKU-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.61
Rot. Bonds4

About 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one

5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136976585) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136976585
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(CO)CC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-6-7(12-5-13-8(6)15)11-3-9(4-14)1-2-9/h5,14H,1-4H2,(H2,11,12,13,15)
InChIKeyPWKSRDNUMWKLKU-UHFFFAOYSA-N
XLogP0.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772470
5-chloro-4-[(1-methylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852214
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857357
5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864265
5-chloro-4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136951257
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956999
5-bromo-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136957001
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136957002
5-chloro-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973824
5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136975669
5-chloro-4-(3-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136976038
5-chloro-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976053

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one (CID 136976585) is 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(CO)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is PWKSRDNUMWKLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-6-7(12-5-13-8(6)15)11-3-9(4-14)1-2-9/h5,14H,1-4H2,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 229.67 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).