1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone

C19H21ClN6O2 — CID 67971227

IUPAC1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2ncc(Cl)c(-c3nc4ccccc4n3C)n2)CC1
InChIInChI=1S/C19H21ClN6O2/c1-24-15-6-4-3-5-14(15)22-18(24)17-13(20)11-21-19(23-17)26-9-7-25(8-10-26)16(27)12-28-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyFRCOLQQLVRJMIB-UHFFFAOYSA-N
MW400.87 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone

1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 67971227) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone
PubChem CID67971227
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2ncc(Cl)c(-c3nc4ccccc4n3C)n2)CC1
InChIInChI=1S/C19H21ClN6O2/c1-24-15-6-4-3-5-14(15)22-18(24)17-13(20)11-21-19(23-17)26-9-7-25(8-10-26)16(27)12-28-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyFRCOLQQLVRJMIB-UHFFFAOYSA-N
XLogP1.98
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone (CID 67971227) is 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2ncc(Cl)c(-c3nc4ccccc4n3C)n2)CC1.
What is the InChIKey of 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is FRCOLQQLVRJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-24-15-6-4-3-5-14(15)22-18(24)17-13(20)11-21-19(23-17)26-9-7-25(8-10-26)16(27)12-28-2/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 400.87 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 67971227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).