5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one

C13H21ClN4O2 — CID 137027883

IUPAC5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCN2CCC(CO)CC2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C13H21ClN4O2/c1-9-16-12(11(14)13(20)17-9)15-4-7-18-5-2-10(8-19)3-6-18/h10,19H,2-8H2,1H3,(H2,15,16,17,20)
InChIKeyOREFDFOZAQQZRF-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.85
Rot. Bonds5

About 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one

5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137027883) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID137027883
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCN2CCC(CO)CC2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C13H21ClN4O2/c1-9-16-12(11(14)13(20)17-9)15-4-7-18-5-2-10(8-19)3-6-18/h10,19H,2-8H2,1H3,(H2,15,16,17,20)
InChIKeyOREFDFOZAQQZRF-UHFFFAOYSA-N
XLogP0.85
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one (CID 137027883) is 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCCN2CCC(CO)CC2)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OREFDFOZAQQZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-9-16-12(11(14)13(20)17-9)15-4-7-18-5-2-10(8-19)3-6-18/h10,19H,2-8H2,1H3,(H2,15,16,17,20).
What are the key properties of 5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one?
5-chloro-4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 300.79 g/mol, XLogP of 0.85, 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-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137027883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).