N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide

C16H15N3O2 — CID 102922419

IUPACN-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cncnc1)c1cccc(C#CCO)c1
InChIInChI=1S/C16H15N3O2/c1-12(19-16(21)15-9-17-11-18-10-15)14-6-2-4-13(8-14)5-3-7-20/h2,4,6,8-12,20H,7H2,1H3,(H,19,21)
InChIKeyXBMHNZDQOYFWOP-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.31
Rot. Bonds3

About N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide

N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide (PubChem CID 102922419) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
PubChem CID102922419
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC NameN-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cncnc1)c1cccc(C#CCO)c1
InChIInChI=1S/C16H15N3O2/c1-12(19-16(21)15-9-17-11-18-10-15)14-6-2-4-13(8-14)5-3-7-20/h2,4,6,8-12,20H,7H2,1H3,(H,19,21)
InChIKeyXBMHNZDQOYFWOP-UHFFFAOYSA-N
XLogP1.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide (CID 102922419) is N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide is CC(NC(=O)c1cncnc1)c1cccc(C#CCO)c1.
What is the InChIKey of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide?
The InChIKey is XBMHNZDQOYFWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12(19-16(21)15-9-17-11-18-10-15)14-6-2-4-13(8-14)5-3-7-20/h2,4,6,8-12,20H,7H2,1H3,(H,19,21).
What are the key properties of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide?
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide has a molecular weight of 281.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).