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

C22H25N7O3 — CID 25186142

IUPAC4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1
InChIInChI=1S/C22H25N7O3/c1-14-8-17(29-32-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-18(30-2)12-19(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyXXRQVZDYLNBSMD-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.65
Rot. Bonds10

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

4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 25186142) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID25186142
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1
InChIInChI=1S/C22H25N7O3/c1-14-8-17(29-32-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-18(30-2)12-19(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyXXRQVZDYLNBSMD-UHFFFAOYSA-N
XLogP3.65
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine (CID 25186142) is 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine is COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1.
What is the InChIKey of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is XXRQVZDYLNBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-14-8-17(29-32-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-18(30-2)12-19(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine?
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 435.49 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25186142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).