2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine

C24H26N6O3 — CID 159094449

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(C)c(C)c2Nc2ccnc(Cc3ccc(OC)c(OC)c3)n2)cn1
InChIInChI=1S/C24H26N6O3/c1-15-16(2)29-30(18-7-9-23(33-5)26-14-18)24(15)28-21-10-11-25-22(27-21)13-17-6-8-19(31-3)20(12-17)32-4/h6-12,14H,13H2,1-5H3,(H,25,27,28)
InChIKeyKCMGVANVQDGUTH-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.03
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine

2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine (PubChem CID 159094449) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine
PubChem CID159094449
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(C)c(C)c2Nc2ccnc(Cc3ccc(OC)c(OC)c3)n2)cn1
InChIInChI=1S/C24H26N6O3/c1-15-16(2)29-30(18-7-9-23(33-5)26-14-18)24(15)28-21-10-11-25-22(27-21)13-17-6-8-19(31-3)20(12-17)32-4/h6-12,14H,13H2,1-5H3,(H,25,27,28)
InChIKeyKCMGVANVQDGUTH-UHFFFAOYSA-N
XLogP4.03
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine (CID 159094449) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine is COc1ccc(-n2nc(C)c(C)c2Nc2ccnc(Cc3ccc(OC)c(OC)c3)n2)cn1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is KCMGVANVQDGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15-16(2)29-30(18-7-9-23(33-5)26-14-18)24(15)28-21-10-11-25-22(27-21)13-17-6-8-19(31-3)20(12-17)32-4/h6-12,14H,13H2,1-5H3,(H,25,27,28).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine?
2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 446.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4,5-dimethylpyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 159094449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).