4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

C21H21N7O — CID 11625230

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H21N7O/c1-13-11-22-21(25-20(13)24-19-10-17(26-27-19)15-7-8-15)23-12-16-9-18(28-29-16)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyGUXTVYGMICYDEA-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.40
Rot. Bonds7

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11625230) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID11625230
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H21N7O/c1-13-11-22-21(25-20(13)24-19-10-17(26-27-19)15-7-8-15)23-12-16-9-18(28-29-16)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyGUXTVYGMICYDEA-UHFFFAOYSA-N
XLogP4.40
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11625230) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is Cc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GUXTVYGMICYDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13-11-22-21(25-20(13)24-19-10-17(26-27-19)15-7-8-15)23-12-16-9-18(28-29-16)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 387.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11625230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).