5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

C12H19ClN4O — CID 136780977

IUPAC5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCN1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H19ClN4O/c1-8(2)17(6-9-4-3-5-14-9)11-10(13)12(18)16-7-15-11/h7-9,14H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyXWGOKLKASXPLNY-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.39
Rot. Bonds4

About 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136780977) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136780977
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCN1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H19ClN4O/c1-8(2)17(6-9-4-3-5-14-9)11-10(13)12(18)16-7-15-11/h7-9,14H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyXWGOKLKASXPLNY-UHFFFAOYSA-N
XLogP1.39
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672454
4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205
5-chloro-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726434
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-amino-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731505
5-iodo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731506
4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731508
5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734044
5-amino-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780967
5-chloro-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780970
5-iodo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780971
4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780972

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136780977) is 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is CC(C)N(CC1CCCN1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XWGOKLKASXPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-8(2)17(6-9-4-3-5-14-9)11-10(13)12(18)16-7-15-11/h7-9,14H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 270.76 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136780977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).