1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane

C21H22ClN5O — CID 71542972

IUPAC1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
SMILESCOc1cnc(-c2ccccn2)nc1N1CCCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN5O/c1-28-19-15-24-20(18-5-2-3-10-23-18)25-21(19)27-12-4-11-26(13-14-27)17-8-6-16(22)7-9-17/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyRZWQKZVCJHBBTH-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane

1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane (PubChem CID 71542972) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
PubChem CID71542972
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
SMILESCOc1cnc(-c2ccccn2)nc1N1CCCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN5O/c1-28-19-15-24-20(18-5-2-3-10-23-18)25-21(19)27-12-4-11-26(13-14-27)17-8-6-16(22)7-9-17/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyRZWQKZVCJHBBTH-UHFFFAOYSA-N
XLogP3.92
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-2-pyridin-2-yl-4-pyrrolidin-1-ylpyrimidine
CID 1470848
5-(2-methoxyethoxy)-2-pyridin-2-yl-4-pyrrolidin-1-ylpyrimidine
CID 71542879
4-(5-methoxy-2-phenylpyrimidin-4-yl)morpholine
CID 3329093
5-methoxy-4-(4-methoxyphenyl)sulfanyl-2-pyridin-2-ylpyrimidine
CID 1487220
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803
4-ethyl-6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylpyrimidine
CID 133348256
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
5-(4-chlorophenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58077055
6-(3-fluoro-4-methoxy-2-pyridinyl)-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 121455953
[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
CID 95872818
N-ethyl-5-methoxy-N-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 51042235
4-(2-cyclopropylethyl)-5-methoxy-2-pyridin-2-ylpyrimidine
CID 162135804

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane (CID 71542972) is 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane is COc1cnc(-c2ccccn2)nc1N1CCCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
The InChIKey is RZWQKZVCJHBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-28-19-15-24-20(18-5-2-3-10-23-18)25-21(19)27-12-4-11-26(13-14-27)17-8-6-16(22)7-9-17/h2-3,5-10,15H,4,11-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane has a molecular weight of 395.89 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 71542972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).