2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide

C27H39N5O2 — CID 90667280

IUPAC2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide
SMILESCCCC(C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIInChI=1S/C27H39N5O2/c1-5-9-20(4)19-31-14-12-27(13-15-31,23-11-8-10-21(16-23)24(28)33)26-29-17-22(18-30-26)25(34)32(6-2)7-3/h8,10-11,16-18,20H,5-7,9,12-15,19H2,1-4H3,(H2,28,33)
InChIKeyODXRTQAPLPYVIW-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.88
Rot. Bonds10

About 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide

2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide (PubChem CID 90667280) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide
PubChem CID90667280
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Name2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide
SMILESCCCC(C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIInChI=1S/C27H39N5O2/c1-5-9-20(4)19-31-14-12-27(13-15-31,23-11-8-10-21(16-23)24(28)33)26-29-17-22(18-30-26)25(34)32(6-2)7-3/h8,10-11,16-18,20H,5-7,9,12-15,19H2,1-4H3,(H2,28,33)
InChIKeyODXRTQAPLPYVIW-UHFFFAOYSA-N
XLogP3.88
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 65389180
4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
(3-Fluorophenyl)-(2-pyrimidin-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 3234351
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide (CID 90667280) is 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide is CCCC(C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1.
What is the InChIKey of 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide?
The InChIKey is ODXRTQAPLPYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2/c1-5-9-20(4)19-31-14-12-27(13-15-31,23-11-8-10-21(16-23)24(28)33)26-29-17-22(18-30-26)25(34)32(6-2)7-3/h8,10-11,16-18,20H,5-7,9,12-15,19H2,1-4H3,(H2,28,33).
What are the key properties of 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide?
2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide is sourced from PubChem (CID 90667280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).