4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine

C22H25N5O2 — CID 112936235

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(Nc2ccc3c(c2)OCO3)cc(-c2ccccc2)n1
InChIInChI=1S/C22H25N5O2/c1-27(2)12-6-11-23-22-25-18(16-7-4-3-5-8-16)14-21(26-22)24-17-9-10-19-20(13-17)29-15-28-19/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyUCISSEUIPJXQLL-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.98
Rot. Bonds8

About 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 112936235) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID112936235
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(Nc2ccc3c(c2)OCO3)cc(-c2ccccc2)n1
InChIInChI=1S/C22H25N5O2/c1-27(2)12-6-11-23-22-25-18(16-7-4-3-5-8-16)14-21(26-22)24-17-9-10-19-20(13-17)29-15-28-19/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyUCISSEUIPJXQLL-UHFFFAOYSA-N
XLogP3.98
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
4-N-cyclopropyl-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112932935
4-N-(4-tert-butylphenyl)-2-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935970
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112933059
2-N-[2-(dimethylamino)ethyl]-4-N-(3,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935959
4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936129
2-N-[3-(dimethylamino)propyl]-4-N-[(2-methylphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112936165
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936136
2-N-[3-(dimethylamino)propyl]-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936163
4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936139
2-N-[3-(dimethylamino)propyl]-4-N-[[(2R)-oxolan-2-yl]methyl]-6-phenylpyrimidine-2,4-diamine
CID 124749031

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine (CID 112936235) is 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine is CN(C)CCCNc1nc(Nc2ccc3c(c2)OCO3)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is UCISSEUIPJXQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-27(2)12-6-11-23-22-25-18(16-7-4-3-5-8-16)14-21(26-22)24-17-9-10-19-20(13-17)29-15-28-19/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 391.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112936235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).