2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide

C20H28N6O — CID 45170794

IUPAC2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide
SMILESCc1nc(N2CCCCCCC2)ncc1C(C)NC(=O)c1ccnc(N)c1
InChIInChI=1S/C20H28N6O/c1-14(24-19(27)16-8-9-22-18(21)12-16)17-13-23-20(25-15(17)2)26-10-6-4-3-5-7-11-26/h8-9,12-14H,3-7,10-11H2,1-2H3,(H2,21,22)(H,24,27)
InChIKeySJHOWCGUSZFAKQ-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.02
Rot. Bonds4

About 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide

2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide (PubChem CID 45170794) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide
PubChem CID45170794
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide
SMILESCc1nc(N2CCCCCCC2)ncc1C(C)NC(=O)c1ccnc(N)c1
InChIInChI=1S/C20H28N6O/c1-14(24-19(27)16-8-9-22-18(21)12-16)17-13-23-20(25-15(17)2)26-10-6-4-3-5-7-11-26/h8-9,12-14H,3-7,10-11H2,1-2H3,(H2,21,22)(H,24,27)
InChIKeySJHOWCGUSZFAKQ-UHFFFAOYSA-N
XLogP3.02
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide (CID 45170794) is 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide is Cc1nc(N2CCCCCCC2)ncc1C(C)NC(=O)c1ccnc(N)c1.
What is the InChIKey of 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is SJHOWCGUSZFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-14(24-19(27)16-8-9-22-18(21)12-16)17-13-23-20(25-15(17)2)26-10-6-4-3-5-7-11-26/h8-9,12-14H,3-7,10-11H2,1-2H3,(H2,21,22)(H,24,27).
What are the key properties of 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide?
2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 45170794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).