4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

C16H21ClN4O2 — CID 112911985

IUPAC4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(C)cc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C16H21ClN4O2/c1-11-9-15(21-16(19-11)18-7-4-8-22-2)20-13-10-12(17)5-6-14(13)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyUQMDPANNPBAIFH-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.64
Rot. Bonds8

About 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112911985) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112911985
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(C)cc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C16H21ClN4O2/c1-11-9-15(21-16(19-11)18-7-4-8-22-2)20-13-10-12(17)5-6-14(13)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyUQMDPANNPBAIFH-UHFFFAOYSA-N
XLogP3.64
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.64
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

4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921076
4-N-(5-chloro-2-methoxyphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918369
2-N-(2,5-dichlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911858
4-N-(5-chloro-2-methoxyphenyl)-6-methyl-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112913369
2-N-butyl-4-N-(2-methoxy-5-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112908400
4-N-(5-chloro-2-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922812
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928420
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929597
4-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 56921023
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795
4-N-(2-tert-butylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911971
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (CID 112911985) is 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is COCCCNc1nc(C)cc(Nc2cc(Cl)ccc2OC)n1.
What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is UQMDPANNPBAIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11-9-15(21-16(19-11)18-7-4-8-22-2)20-13-10-12(17)5-6-14(13)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 336.82 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).