2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine

C24H20N4O2 — CID 112937087

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
SMILESc1ccc(Nc2cc(-c3ccccc3)nc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C24H20N4O2/c1-3-7-18(8-4-1)20-14-23(26-19-9-5-2-6-10-19)28-24(27-20)25-15-17-11-12-21-22(13-17)30-16-29-21/h1-14H,15-16H2,(H2,25,26,27,28)
InChIKeyHRXGAZAXQSPITO-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.23
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine (PubChem CID 112937087) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
PubChem CID112937087
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
SMILESc1ccc(Nc2cc(-c3ccccc3)nc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C24H20N4O2/c1-3-7-18(8-4-1)20-14-23(26-19-9-5-2-6-10-19)28-24(27-20)25-15-17-11-12-21-22(13-17)30-16-29-21/h1-14H,15-16H2,(H2,25,26,27,28)
InChIKeyHRXGAZAXQSPITO-UHFFFAOYSA-N
XLogP5.23
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932953
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936235
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112918854
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112933059
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112918817
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine (CID 112937087) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine is c1ccc(Nc2cc(-c3ccccc3)nc(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine?
The InChIKey is HRXGAZAXQSPITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-3-7-18(8-4-1)20-14-23(26-19-9-5-2-6-10-19)28-24(27-20)25-15-17-11-12-21-22(13-17)30-16-29-21/h1-14H,15-16H2,(H2,25,26,27,28).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine has a molecular weight of 396.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112937087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).