4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C21H25N5O — CID 112887704

IUPAC4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C21H25N5O/c1-26(2)16-6-14-22-20-13-15-23-21(25-20)24-17-9-11-19(12-10-17)27-18-7-4-3-5-8-18/h3-5,7-13,15H,6,14,16H2,1-2H3,(H2,22,23,24,25)
InChIKeyWYNNAWDUPHIQRC-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.38
Rot. Bonds9

About 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112887704) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112887704
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C21H25N5O/c1-26(2)16-6-14-22-20-13-15-23-21(25-20)24-17-9-11-19(12-10-17)27-18-7-4-3-5-8-18/h3-5,7-13,15H,6,14,16H2,1-2H3,(H2,22,23,24,25)
InChIKeyWYNNAWDUPHIQRC-UHFFFAOYSA-N
XLogP4.38
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887236
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
4-N-[3-(dimethylamino)propyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 23653485
4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
4-N-[3-(dimethylamino)propyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112887656
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882615
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
2-N-(2,5-dimethoxyphenyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887682
4-N-[(2-methoxyphenyl)methyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112892223

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 112887704) is 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is CN(C)CCCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WYNNAWDUPHIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-26(2)16-6-14-22-20-13-15-23-21(25-20)24-17-9-11-19(12-10-17)27-18-7-4-3-5-8-18/h3-5,7-13,15H,6,14,16H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 363.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112887704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).