1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one

C25H22N8O2 — CID 162428980

IUPAC1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H22N8O2/c1-15-10-16(5-8-21(15)35-17-6-7-20-18(11-17)29-14-32(20)2)30-24-23-19(27-13-28-24)12-26-25(31-23)33-9-3-4-22(33)34/h5-8,10-14H,3-4,9H2,1-2H3,(H,27,28,30)
InChIKeyBBUFRZPMFFHRPC-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one

1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one (PubChem CID 162428980) has the molecular formula C25H22N8O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one
PubChem CID162428980
Molecular FormulaC25H22N8O2
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one
SMILESCc1cc(Nc2ncnc3cnc(N4CCCC4=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H22N8O2/c1-15-10-16(5-8-21(15)35-17-6-7-20-18(11-17)29-14-32(20)2)30-24-23-19(27-13-28-24)12-26-25(31-23)33-9-3-4-22(33)34/h5-8,10-14H,3-4,9H2,1-2H3,(H,27,28,30)
InChIKeyBBUFRZPMFFHRPC-UHFFFAOYSA-N
XLogP4.28
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one (CID 162428980) is 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one is Cc1cc(Nc2ncnc3cnc(N4CCCC4=O)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
The InChIKey is BBUFRZPMFFHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2/c1-15-10-16(5-8-21(15)35-17-6-7-20-18(11-17)29-14-32(20)2)30-24-23-19(27-13-28-24)12-26-25(31-23)33-9-3-4-22(33)34/h5-8,10-14H,3-4,9H2,1-2H3,(H,27,28,30).
What are the key properties of 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one?
1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one has a molecular weight of 466.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 162428980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).