3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

C20H17N7O3 — CID 175757928

IUPAC3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)[nH]c(=O)n3C)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C20H17N7O3/c1-11-10-21-18(22-12-7-8-14-13(9-12)23-19(28)26(14)2)24-17(11)25-27-15-5-3-4-6-16(15)30-20(27)29/h3-10H,1-2H3,(H,23,28)(H2,21,22,24,25)
InChIKeyWIVLASXEZMZFJL-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.49
Rot. Bonds4

About 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175757928) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID175757928
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)[nH]c(=O)n3C)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C20H17N7O3/c1-11-10-21-18(22-12-7-8-14-13(9-12)23-19(28)26(14)2)24-17(11)25-27-15-5-3-4-6-16(15)30-20(27)29/h3-10H,1-2H3,(H,23,28)(H2,21,22,24,25)
InChIKeyWIVLASXEZMZFJL-UHFFFAOYSA-N
XLogP2.49
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175757928) is 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc3c(c2)[nH]c(=O)n3C)nc1Nn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is WIVLASXEZMZFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-11-10-21-18(22-12-7-8-14-13(9-12)23-19(28)26(14)2)24-17(11)25-27-15-5-3-4-6-16(15)30-20(27)29/h3-10H,1-2H3,(H,23,28)(H2,21,22,24,25).
What are the key properties of 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 403.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175757928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).