2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine

C22H27N5O2 — CID 112924521

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2cc(C)nc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-16-15-21(23-13-14-29-20-11-9-19(28-4)10-12-20)26-22(24-16)25-17-5-7-18(8-6-17)27(2)3/h5-12,15H,13-14H2,1-4H3,(H2,23,24,25,26)
InChIKeyGHKXSXRWRGLDMM-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.09
Rot. Bonds9

About 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine

2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112924521) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112924521
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2cc(C)nc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-16-15-21(23-13-14-29-20-11-9-19(28-4)10-12-20)26-22(24-16)25-17-5-7-18(8-6-17)27(2)3/h5-12,15H,13-14H2,1-4H3,(H2,23,24,25,26)
InChIKeyGHKXSXRWRGLDMM-UHFFFAOYSA-N
XLogP4.09
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-(dimethylamino)phenyl]-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921183
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911567
2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938
4-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907953
2-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112924535
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
2-N-(4-methoxyphenyl)-6-methyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 117083512
4-N-butyl-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112908206
4-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112921346
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795
4-N-[4-(dimethylamino)phenyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80788974

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112924521) is 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(OCCNc2cc(C)nc(Nc3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is GHKXSXRWRGLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-15-21(23-13-14-29-20-11-9-19(28-4)10-12-20)26-22(24-16)25-17-5-7-18(8-6-17)27(2)3/h5-12,15H,13-14H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 393.49 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112924521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).