4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine

C21H22N8O — CID 11625531

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C21H22N8O/c1-22-18-11-19(24-20-10-16(27-28-20)14-7-8-14)26-21(25-18)23-12-15-9-17(29-30-15)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3,(H4,22,23,24,25,26,27,28)
InChIKeyBBBGFVSQZZODBI-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.13
Rot. Bonds8

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (PubChem CID 11625531) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
PubChem CID11625531
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C21H22N8O/c1-22-18-11-19(24-20-10-16(27-28-20)14-7-8-14)26-21(25-18)23-12-15-9-17(29-30-15)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3,(H4,22,23,24,25,26,27,28)
InChIKeyBBBGFVSQZZODBI-UHFFFAOYSA-N
XLogP4.13
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (CID 11625531) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is CNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The InChIKey is BBBGFVSQZZODBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-22-18-11-19(24-20-10-16(27-28-20)14-7-8-14)26-21(25-18)23-12-15-9-17(29-30-15)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3,(H4,22,23,24,25,26,27,28).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine has a molecular weight of 402.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-methyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 11625531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).