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

C22H22ClN5O — CID 110253222

IUPACN-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(Cc3cccnc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O/c1-15-20(22(29)27-19-6-4-18(23)5-7-19)12-25-21(26-15)17-8-10-28(14-17)13-16-3-2-9-24-11-16/h2-7,9,11-12,17H,8,10,13-14H2,1H3,(H,27,29)
InChIKeySYHOZNMPBNNDEE-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.08
Rot. Bonds5

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

N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 110253222) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID110253222
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC NameN-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(Cc3cccnc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O/c1-15-20(22(29)27-19-6-4-18(23)5-7-19)12-25-21(26-15)17-8-10-28(14-17)13-16-3-2-9-24-11-16/h2-7,9,11-12,17H,8,10,13-14H2,1H3,(H,27,29)
InChIKeySYHOZNMPBNNDEE-UHFFFAOYSA-N
XLogP4.08
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110253776
N-(4-chlorophenyl)-2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 92636404
N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250665
N-(4-chlorophenyl)-4-methyl-2-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250685
N-(4-fluorophenyl)-2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 110084861
N-[(3-methoxyphenyl)methyl]-2-[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 129361149
4-methyl-N-phenyl-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084801
2-[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92636697
N-(4-chlorophenyl)-4-methyl-2-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084844
N-(4-chlorophenyl)-4-methyl-2-[(2S)-1-(2-pyridin-4-ylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92636755
N-(4-methoxyphenyl)-2-methyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92638162
4-methyl-N-phenyl-2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639795

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 110253222) is N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is Cc1nc(C2CCN(Cc3cccnc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is SYHOZNMPBNNDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-15-20(22(29)27-19-6-4-18(23)5-7-19)12-25-21(26-15)17-8-10-28(14-17)13-16-3-2-9-24-11-16/h2-7,9,11-12,17H,8,10,13-14H2,1H3,(H,27,29).
What are the key properties of N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 407.91 g/mol, XLogP of 4.08, 5 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-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 110253222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).