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

C21H23N7O2 — CID 24775827

IUPAC4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)c1
InChIInChI=1S/C21H23N7O2/c1-14-10-18(30-28-14)13-23-21-22-9-8-19(25-21)24-20-12-16(26-27-20)7-6-15-4-3-5-17(11-15)29-2/h3-5,8-12H,6-7,13H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyGNONSPQEMBUDKT-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.65
Rot. Bonds9

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

4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 24775827) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID24775827
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)c1
InChIInChI=1S/C21H23N7O2/c1-14-10-18(30-28-14)13-23-21-22-9-8-19(25-21)24-20-12-16(26-27-20)7-6-15-4-3-5-17(11-15)29-2/h3-5,8-12H,6-7,13H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyGNONSPQEMBUDKT-UHFFFAOYSA-N
XLogP3.65
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 24775827) is 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is COc1cccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)c1.
What is the InChIKey of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GNONSPQEMBUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14-10-18(30-28-14)13-23-21-22-9-8-19(25-21)24-20-12-16(26-27-20)7-6-15-4-3-5-17(11-15)29-2/h3-5,8-12H,6-7,13H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 405.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 24775827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).