5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

C9H13ClN4O — CID 136734044

IUPAC5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Cl)CCNC1
InChIInChI=1S/C9H13ClN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyCVQYEORXHXPMHU-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.59
Rot. Bonds2

About 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136734044) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136734044
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Cl)CCNC1
InChIInChI=1S/C9H13ClN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyCVQYEORXHXPMHU-UHFFFAOYSA-N
XLogP0.59
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205
5-chloro-4-[(5-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136679995
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-amino-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734042
5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734045
5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734047
4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734049
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
5-chloro-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780970
5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780977
5-chloro-4-[ethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780984
5-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780992

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 136734044) is 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2Cl)CCNC1.
What is the InChIKey of 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is CVQYEORXHXPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 228.68 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136734044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).