N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide

C22H21N5O3 — CID 87571267

IUPACN-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide
SMILESCOc1ncc(-c2cccc(-n3cnc4cc([C@H](C)NC=O)ccc43)c2)c(OC)n1
InChIInChI=1S/C22H21N5O3/c1-14(25-13-28)15-7-8-20-19(10-15)24-12-27(20)17-6-4-5-16(9-17)18-11-23-22(30-3)26-21(18)29-2/h4-14H,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyBEZWQFDHNMAXGX-AWEZNQCLSA-N
MW403.44 g/mol
LogP3.31
Rot. Bonds7

About N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide

N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide (PubChem CID 87571267) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide
PubChem CID87571267
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide
SMILESCOc1ncc(-c2cccc(-n3cnc4cc([C@H](C)NC=O)ccc43)c2)c(OC)n1
InChIInChI=1S/C22H21N5O3/c1-14(25-13-28)15-7-8-20-19(10-15)24-12-27(20)17-6-4-5-16(9-17)18-11-23-22(30-3)26-21(18)29-2/h4-14H,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyBEZWQFDHNMAXGX-AWEZNQCLSA-N
XLogP3.31
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide?
The IUPAC name of N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide (CID 87571267) is N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide.
What is the SMILES notation for N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide?
The canonical SMILES for N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide is COc1ncc(-c2cccc(-n3cnc4cc([C@H](C)NC=O)ccc43)c2)c(OC)n1.
What is the InChIKey of N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide?
The InChIKey is BEZWQFDHNMAXGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14(25-13-28)15-7-8-20-19(10-15)24-12-27(20)17-6-4-5-16(9-17)18-11-23-22(30-3)26-21(18)29-2/h4-14H,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide?
N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide has a molecular weight of 403.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]benzimidazol-5-yl]ethyl]formamide is sourced from PubChem (CID 87571267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).