[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate

C22H22N6O2 — CID 177284465

IUPAC[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1ncc2c(n1)c(-c1ccc(Oc3ccccc3)cc1)nn2C)N(C)C
InChIInChI=1S/C22H22N6O2/c1-27(2)22(23)29-14-19-24-13-18-21(25-19)20(26-28(18)3)15-9-11-17(12-10-15)30-16-7-5-4-6-8-16/h4-13,23H,14H2,1-3H3/b23-22+
InChIKeyWRCCSJKOPKCWCV-GHVJWSGMSA-N
MW402.46 g/mol
LogP3.84
Rot. Bonds5

About [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate

[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate (PubChem CID 177284465) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate.

Molecular Properties

Compound Name[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate
PubChem CID177284465
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1ncc2c(n1)c(-c1ccc(Oc3ccccc3)cc1)nn2C)N(C)C
InChIInChI=1S/C22H22N6O2/c1-27(2)22(23)29-14-19-24-13-18-21(25-19)20(26-28(18)3)15-9-11-17(12-10-15)30-16-7-5-4-6-8-16/h4-13,23H,14H2,1-3H3/b23-22+
InChIKeyWRCCSJKOPKCWCV-GHVJWSGMSA-N
XLogP3.84
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate?
The IUPAC name of [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate (CID 177284465) is [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate.
What is the SMILES notation for [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate?
The canonical SMILES for [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate is [H]/N=C(/OCc1ncc2c(n1)c(-c1ccc(Oc3ccccc3)cc1)nn2C)N(C)C.
What is the InChIKey of [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate?
The InChIKey is WRCCSJKOPKCWCV-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-27(2)22(23)29-14-19-24-13-18-21(25-19)20(26-28(18)3)15-9-11-17(12-10-15)30-16-7-5-4-6-8-16/h4-13,23H,14H2,1-3H3/b23-22+.
What are the key properties of [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate?
[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate has a molecular weight of 402.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate is sourced from PubChem (CID 177284465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).