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

C9H13ClN4O — CID 136974761

IUPAC5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H13ClN4O/c1-14-3-2-6(4-14)13-8-7(10)9(15)12-5-11-8/h5-6H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyAKVVYEDCAIOIMD-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.54
Rot. Bonds2

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

5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136974761) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136974761
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H13ClN4O/c1-14-3-2-6(4-14)13-8-7(10)9(15)12-5-11-8/h5-6H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyAKVVYEDCAIOIMD-UHFFFAOYSA-N
XLogP0.54
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one
CID 127007710
5-chloro-2-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
CID 151189076
5,6-Dichloro-3-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidin-4-one
CID 114583144
6-(3-Aminopyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one hydrochloride
CID 136562356
6-(3-Aminopyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one
CID 136562357
5-chloro-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672454
5-amino-4-(3-amino-4-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136677204
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
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-ethyl-N-methylpropanamide
CID 136713572
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726418
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 136974761) is 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is CN1CCC(Nc2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is AKVVYEDCAIOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-14-3-2-6(4-14)13-8-7(10)9(15)12-5-11-8/h5-6H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 228.68 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).