N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

C21H25ClN4O2 — CID 110250665

IUPACN-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C3CCOCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O2/c1-14-19(21(27)25-17-4-2-16(22)3-5-17)12-23-20(24-14)15-6-9-26(13-15)18-7-10-28-11-8-18/h2-5,12,15,18H,6-11,13H2,1H3,(H,25,27)
InChIKeyZLNNJQQCWMSVBA-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.66
Rot. Bonds4

About N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 110250665) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID110250665
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C3CCOCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O2/c1-14-19(21(27)25-17-4-2-16(22)3-5-17)12-23-20(24-14)15-6-9-26(13-15)18-7-10-28-11-8-18/h2-5,12,15,18H,6-11,13H2,1H3,(H,25,27)
InChIKeyZLNNJQQCWMSVBA-UHFFFAOYSA-N
XLogP3.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 110250665) is N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is Cc1nc(C2CCN(C3CCOCC3)C2)ncc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is ZLNNJQQCWMSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-14-19(21(27)25-17-4-2-16(22)3-5-17)12-23-20(24-14)15-6-9-26(13-15)18-7-10-28-11-8-18/h2-5,12,15,18H,6-11,13H2,1H3,(H,25,27).
What are the key properties of N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 110250665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).