5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine

C16H21ClN4O2 — CID 90677855

IUPAC5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine
SMILESCCOC(C)(OCC)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O2/c1-4-22-16(3,23-5-2)13-12(14(18)21-15(19)20-13)10-6-8-11(17)9-7-10/h6-9H,4-5H2,1-3H3,(H4,18,19,20,21)
InChIKeyVTAQCRCPWNBBMK-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.21
Rot. Bonds6

About 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine

5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine (PubChem CID 90677855) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine
PubChem CID90677855
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine
SMILESCCOC(C)(OCC)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O2/c1-4-22-16(3,23-5-2)13-12(14(18)21-15(19)20-13)10-6-8-11(17)9-7-10/h6-9H,4-5H2,1-3H3,(H4,18,19,20,21)
InChIKeyVTAQCRCPWNBBMK-UHFFFAOYSA-N
XLogP3.21
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Benzyloxymethyl-5-[4-(4-chloro-benzylamino)-phenyl]-pyrimidine-2,4-diamine
CID 11282247
Benzyl 3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl carbonate
CID 10476801
N-[(4-chlorophenyl)methyl]-6-(methoxymethyl)-2-methylpyrimidin-4-amine
CID 1476795
1-[2,6-Diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethanol
CID 323915
2,4-Diamino-5-(3,4-dichlorophenyl)-6-methoxymethyl pyrimidine
CID 19705129
5-(4-Chlorophenyl)-6-(1,1-dimethoxyethyl)pyrimidine-2,4-diamine
CID 68137178
5-(3-Chlorophenyl)-6-(ethoxymethyl)pyrimidine-2,4-diamine
CID 309417
5-(3,4-Dichlorophenyl)-6-(ethoxymethyl)pyrimidine-2,4-diamine
CID 271586
(1S,2R)-1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]propane-1,2,3-triol
CID 44423950
2-(4-Chlorophenyl)-4-[6-(methoxymethyl)pyrimidin-4-yl]morpholine
CID 56867372
(2R,3S,4S,5R,6R)-4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155551949
6-(Dimethoxymethyl)-5-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 290413

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine (CID 90677855) is 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine is CCOC(C)(OCC)c1nc(N)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is VTAQCRCPWNBBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-4-22-16(3,23-5-2)13-12(14(18)21-15(19)20-13)10-6-8-11(17)9-7-10/h6-9H,4-5H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine?
5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 336.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90677855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).