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

C11H17ClN4O2 — CID 136781039

IUPAC5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC2CCCN2)c1Cl
InChIInChI=1S/C11H17ClN4O2/c12-9-10(14-7-15-11(9)18)16(4-5-17)6-8-2-1-3-13-8/h7-8,13,17H,1-6H2,(H,14,15,18)
InChIKeyBOOMKWJLTBCHQD-UHFFFAOYSA-N
MW272.74 g/mol
LogP-0.03
Rot. Bonds5

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

5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136781039) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136781039
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Name5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC2CCCN2)c1Cl
InChIInChI=1S/C11H17ClN4O2/c12-9-10(14-7-15-11(9)18)16(4-5-17)6-8-2-1-3-13-8/h7-8,13,17H,1-6H2,(H,14,15,18)
InChIKeyBOOMKWJLTBCHQD-UHFFFAOYSA-N
XLogP-0.03
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672454
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
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
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136781011
5-chloro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781021
5-chloro-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781031
5-amino-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781037
4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136781040
4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781041

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136781039) is 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CC2CCCN2)c1Cl.
What is the InChIKey of 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is BOOMKWJLTBCHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O2/c12-9-10(14-7-15-11(9)18)16(4-5-17)6-8-2-1-3-13-8/h7-8,13,17H,1-6H2,(H,14,15,18).
What are the key properties of 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 272.74 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136781039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).