N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide

C16H26N4O3 — CID 91838949

IUPACN-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)NCCN2CCCC(CO)C2)c(=O)[nH]1
InChIInChI=1S/C16H26N4O3/c1-11(2)14-18-8-13(16(23)19-14)15(22)17-5-7-20-6-3-4-12(9-20)10-21/h8,11-12,21H,3-7,9-10H2,1-2H3,(H,17,22)(H,18,19,23)
InChIKeyLHIUYPUUFOWKSS-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.33
Rot. Bonds6

About N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide

N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide (PubChem CID 91838949) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
PubChem CID91838949
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)NCCN2CCCC(CO)C2)c(=O)[nH]1
InChIInChI=1S/C16H26N4O3/c1-11(2)14-18-8-13(16(23)19-14)15(22)17-5-7-20-6-3-4-12(9-20)10-21/h8,11-12,21H,3-7,9-10H2,1-2H3,(H,17,22)(H,18,19,23)
InChIKeyLHIUYPUUFOWKSS-UHFFFAOYSA-N
XLogP0.33
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide (CID 91838949) is N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)NCCN2CCCC(CO)C2)c(=O)[nH]1.
What is the InChIKey of N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is LHIUYPUUFOWKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-11(2)14-18-8-13(16(23)19-14)15(22)17-5-7-20-6-3-4-12(9-20)10-21/h8,11-12,21H,3-7,9-10H2,1-2H3,(H,17,22)(H,18,19,23).
What are the key properties of N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 91838949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).