2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine

C25H27N7 — CID 72999657

IUPAC2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1
InChIInChI=1S/C25H27N7/c1-18(15-19-7-6-8-20(16-19)17-26)29-25-28-14-12-23(31-25)32(2)22-11-13-27-24(30-22)21-9-4-3-5-10-21/h3-14,16,18H,15,17,26H2,1-2H3,(H,28,29,31)
InChIKeyHSXDJKLOAUQACS-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.20
Rot. Bonds8

About 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine

2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 72999657) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
PubChem CID72999657
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1
InChIInChI=1S/C25H27N7/c1-18(15-19-7-6-8-20(16-19)17-26)29-25-28-14-12-23(31-25)32(2)22-11-13-27-24(30-22)21-9-4-3-5-10-21/h3-14,16,18H,15,17,26H2,1-2H3,(H,28,29,31)
InChIKeyHSXDJKLOAUQACS-UHFFFAOYSA-N
XLogP4.20
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine (CID 72999657) is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine is CC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1.
What is the InChIKey of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HSXDJKLOAUQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-18(15-19-7-6-8-20(16-19)17-26)29-25-28-14-12-23(31-25)32(2)22-11-13-27-24(30-22)21-9-4-3-5-10-21/h3-14,16,18H,15,17,26H2,1-2H3,(H,28,29,31).
What are the key properties of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 72999657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).