2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine

C20H23N5O — CID 112904932

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-4-26-18-11-7-15(8-12-18)22-19-13-14-21-20(24-19)23-16-5-9-17(10-6-16)25(2)3/h5-14H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyORECHYHXKNPCIC-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.43
Rot. Bonds7

About 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine

2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112904932) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112904932
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-4-26-18-11-7-15(8-12-18)22-19-13-14-21-20(24-19)23-16-5-9-17(10-6-16)25(2)3/h5-14H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyORECHYHXKNPCIC-UHFFFAOYSA-N
XLogP4.43
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112866338
2-N-(2-ethoxyphenyl)-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904866
4-N-(4-ethoxyphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902126
4-N-(4-ethoxyphenyl)-2-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903465
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069
4-N-cycloheptyl-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899906
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886293
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
4-ethoxy-N,N-dimethylaniline
CID 3624890
2-N-(4-ethoxyphenyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903272

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine (CID 112904932) is 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine is CCOc1ccc(Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is ORECHYHXKNPCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-4-26-18-11-7-15(8-12-18)22-19-13-14-21-20(24-19)23-16-5-9-17(10-6-16)25(2)3/h5-14H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 349.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).