1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea

C21H19N5O — CID 52535419

IUPAC1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea
SMILESCn1c([C@@H](NC(=O)Nc2cccnc2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C21H19N5O/c1-26-18-12-6-5-11-17(18)24-20(26)19(15-8-3-2-4-9-15)25-21(27)23-16-10-7-13-22-14-16/h2-14,19H,1H3,(H2,23,25,27)/t19-/m0/s1
InChIKeyPNDCUYROJCPAKO-IBGZPJMESA-N
MW357.42 g/mol
LogP3.88
Rot. Bonds4

About 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea

1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea (PubChem CID 52535419) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea
PubChem CID52535419
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea
SMILESCn1c([C@@H](NC(=O)Nc2cccnc2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C21H19N5O/c1-26-18-12-6-5-11-17(18)24-20(26)19(15-8-3-2-4-9-15)25-21(27)23-16-10-7-13-22-14-16/h2-14,19H,1H3,(H2,23,25,27)/t19-/m0/s1
InChIKeyPNDCUYROJCPAKO-IBGZPJMESA-N
XLogP3.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea (CID 52535419) is 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea is Cn1c([C@@H](NC(=O)Nc2cccnc2)c2ccccc2)nc2ccccc21.
What is the InChIKey of 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea?
The InChIKey is PNDCUYROJCPAKO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N5O/c1-26-18-12-6-5-11-17(18)24-20(26)19(15-8-3-2-4-9-15)25-21(27)23-16-10-7-13-22-14-16/h2-14,19H,1H3,(H2,23,25,27)/t19-/m0/s1.
What are the key properties of 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea?
1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea has a molecular weight of 357.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 52535419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).