N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide

C20H31N7O — CID 45220376

IUPACN-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1nc(N2CCCCCCC2)ncc1C(C)NC(=O)CCCn1cncn1
InChIInChI=1S/C20H31N7O/c1-16(24-19(28)9-8-12-27-15-21-14-23-27)18-13-22-20(25-17(18)2)26-10-6-4-3-5-7-11-26/h13-16H,3-12H2,1-2H3,(H,24,28)
InChIKeySIBGGMJSNXHLIV-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.80
Rot. Bonds7

About N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 45220376) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID45220376
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC NameN-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1nc(N2CCCCCCC2)ncc1C(C)NC(=O)CCCn1cncn1
InChIInChI=1S/C20H31N7O/c1-16(24-19(28)9-8-12-27-15-21-14-23-27)18-13-22-20(25-17(18)2)26-10-6-4-3-5-7-11-26/h13-16H,3-12H2,1-2H3,(H,24,28)
InChIKeySIBGGMJSNXHLIV-UHFFFAOYSA-N
XLogP2.80
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide
CID 45197817
N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 72931478
1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea
CID 45180707
N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propan-2-amine
CID 45237769
4-methyl-2-(4-methylpiperazin-1-yl)-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-5-carboxamide
CID 125158178
1-[4-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethylamino]piperidin-1-yl]ethanone
CID 45180307
N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97156687
(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide
CID 131948202
2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide
CID 45170794
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
(1R)-1-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)ethanol
CID 103431371
1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 45186889

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 45220376) is N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide is Cc1nc(N2CCCCCCC2)ncc1C(C)NC(=O)CCCn1cncn1.
What is the InChIKey of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is SIBGGMJSNXHLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-16(24-19(28)9-8-12-27-15-21-14-23-27)18-13-22-20(25-17(18)2)26-10-6-4-3-5-7-11-26/h13-16H,3-12H2,1-2H3,(H,24,28).
What are the key properties of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 385.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 45220376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).