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

C13H21ClN4O — CID 136781011

IUPAC4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCCCCN(CC1CCCN1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H21ClN4O/c1-2-3-7-18(8-10-5-4-6-15-10)12-11(14)13(19)17-9-16-12/h9-10,15H,2-8H2,1H3,(H,16,17,19)
InChIKeyDIJMYCPWLOWAKQ-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.78
Rot. Bonds6

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

4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136781011) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136781011
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCCCCN(CC1CCCN1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H21ClN4O/c1-2-3-7-18(8-10-5-4-6-15-10)12-11(14)13(19)17-9-16-12/h9-10,15H,2-8H2,1H3,(H,16,17,19)
InChIKeyDIJMYCPWLOWAKQ-UHFFFAOYSA-N
XLogP1.78
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.78
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 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136781011) is 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one is CCCCN(CC1CCCN1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is DIJMYCPWLOWAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-2-3-7-18(8-10-5-4-6-15-10)12-11(14)13(19)17-9-16-12/h9-10,15H,2-8H2,1H3,(H,16,17,19).
What are the key properties of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 284.79 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136781011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).