1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea

C23H23N9O2 — CID 67764840

IUPAC1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3cnc(OCc4cccnc4)nc3)cc2[nH]1
InChIInChI=1S/C23H23N9O2/c1-2-25-22(33)31-21-29-18-9-16(10-19(20(18)30-21)32-8-4-7-28-32)17-12-26-23(27-13-17)34-14-15-5-3-6-24-11-15/h3,5-7,9-13H,2,4,8,14H2,1H3,(H3,25,29,30,31,33)
InChIKeyFUMINXRVCPZORX-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea

1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 67764840) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID67764840
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3cnc(OCc4cccnc4)nc3)cc2[nH]1
InChIInChI=1S/C23H23N9O2/c1-2-25-22(33)31-21-29-18-9-16(10-19(20(18)30-21)32-8-4-7-28-32)17-12-26-23(27-13-17)34-14-15-5-3-6-24-11-15/h3,5-7,9-13H,2,4,8,14H2,1H3,(H3,25,29,30,31,33)
InChIKeyFUMINXRVCPZORX-UHFFFAOYSA-N
XLogP3.33
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea (CID 67764840) is 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3cnc(OCc4cccnc4)nc3)cc2[nH]1.
What is the InChIKey of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is FUMINXRVCPZORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c1-2-25-22(33)31-21-29-18-9-16(10-19(20(18)30-21)32-8-4-7-28-32)17-12-26-23(27-13-17)34-14-15-5-3-6-24-11-15/h3,5-7,9-13H,2,4,8,14H2,1H3,(H3,25,29,30,31,33).
What are the key properties of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea?
1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 457.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 67764840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).