(4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone

C23H25N5O2 — CID 134800359

IUPAC(4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3nccc(Nc4ccc(C)cc4)n3)C2)cc1
InChIInChI=1S/C23H25N5O2/c1-17-4-8-19(9-5-17)25-21-12-13-24-23(26-21)28-15-3-14-27(16-28)22(29)18-6-10-20(30-2)11-7-18/h4-13H,3,14-16H2,1-2H3,(H,24,25,26)
InChIKeyYZZNDLPMUOAWFY-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.85
Rot. Bonds5

About (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone

(4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone (PubChem CID 134800359) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone
PubChem CID134800359
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3nccc(Nc4ccc(C)cc4)n3)C2)cc1
InChIInChI=1S/C23H25N5O2/c1-17-4-8-19(9-5-17)25-21-12-13-24-23(26-21)28-15-3-14-27(16-28)22(29)18-6-10-20(30-2)11-7-18/h4-13H,3,14-16H2,1-2H3,(H,24,25,26)
InChIKeyYZZNDLPMUOAWFY-UHFFFAOYSA-N
XLogP3.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone (CID 134800359) is (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(c3nccc(Nc4ccc(C)cc4)n3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone?
The InChIKey is YZZNDLPMUOAWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-17-4-8-19(9-5-17)25-21-12-13-24-23(26-21)28-15-3-14-27(16-28)22(29)18-6-10-20(30-2)11-7-18/h4-13H,3,14-16H2,1-2H3,(H,24,25,26).
What are the key properties of (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone?
(4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone has a molecular weight of 403.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone is sourced from PubChem (CID 134800359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).