6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride

C15H23ClN4O3 — CID 44522577

IUPAC6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCCOc1ccccc1.Cl.O
InChIInChI=1S/C15H20N4O2.ClH.H2O/c1-11-13(14(16)19-15(17)18-11)21-10-6-5-9-20-12-7-3-2-4-8-12;;/h2-4,7-8H,5-6,9-10H2,1H3,(H4,16,17,18,19);1H;1H2
InChIKeyMTKYAGIBNPNFKS-UHFFFAOYSA-N
MW342.83 g/mol
LogP1.78
Rot. Bonds7

About 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride

6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride (PubChem CID 44522577) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride.

Molecular Properties

Compound Name6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
PubChem CID44522577
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCCOc1ccccc1.Cl.O
InChIInChI=1S/C15H20N4O2.ClH.H2O/c1-11-13(14(16)19-15(17)18-11)21-10-6-5-9-20-12-7-3-2-4-8-12;;/h2-4,7-8H,5-6,9-10H2,1H3,(H4,16,17,18,19);1H;1H2
InChIKeyMTKYAGIBNPNFKS-UHFFFAOYSA-N
XLogP1.78
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.78
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

6-ethyl-5-[3-(4-phenylphenoxy)propoxy]pyrimidine-2,4-diamine
CID 177378760
5-[2-(4-chlorophenyl)ethoxy]-6-methylpyrimidine-2,4-diamine
CID 134104196
6-(5-phenoxypentyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155532752
6-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethoxy]pyrimidine-2,4-diamine;hydrochloride
CID 44522585
4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine
CID 154005030
ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate
CID 177378762
1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
(4-aminoquinazolin-2-yl)methyl 3-phenoxypropanoate
CID 27914976
pentoxybenzene;undecane
CID 174778179
6-methyl-5-phenoxy-4-N-propylpyrimidine-2,4-diamine
CID 123616944
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68574770

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride?
The IUPAC name of 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride (CID 44522577) is 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride.
What is the SMILES notation for 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride?
The canonical SMILES for 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride is Cc1nc(N)nc(N)c1OCCCCOc1ccccc1.Cl.O.
What is the InChIKey of 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride?
The InChIKey is MTKYAGIBNPNFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.ClH.H2O/c1-11-13(14(16)19-15(17)18-11)21-10-6-5-9-20-12-7-3-2-4-8-12;;/h2-4,7-8H,5-6,9-10H2,1H3,(H4,16,17,18,19);1H;1H2.
What are the key properties of 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride?
6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride is sourced from PubChem (CID 44522577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).