4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine

C16H20ClN3O2 — CID 159706169

IUPAC4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine
SMILESCOCOC(CCCc1cc(Cl)nc(N)n1)c1ccccc1
InChIInChI=1S/C16H20ClN3O2/c1-21-11-22-14(12-6-3-2-4-7-12)9-5-8-13-10-15(17)20-16(18)19-13/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,18,19,20)
InChIKeyZHRQENCWAYRGLB-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.40
Rot. Bonds8

About 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine

4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine (PubChem CID 159706169) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine
PubChem CID159706169
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine
SMILESCOCOC(CCCc1cc(Cl)nc(N)n1)c1ccccc1
InChIInChI=1S/C16H20ClN3O2/c1-21-11-22-14(12-6-3-2-4-7-12)9-5-8-13-10-15(17)20-16(18)19-13/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,18,19,20)
InChIKeyZHRQENCWAYRGLB-UHFFFAOYSA-N
XLogP3.40
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-(2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl carbonate
CID 10476801
4-Chloro-6-(4-methoxyphenyl)pyrimidin-2-amine
CID 24743460
5-(4-Chlorophenyl)-6-(1,1-dimethoxyethyl)pyrimidine-2,4-diamine
CID 68137178
5-(4-Chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine
CID 90677855
4-chloro-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-(trifluoromethyl)pyrimidine
CID 58035039
2-[(4-Chlorophenyl)methoxy]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 139809027
4-chloro-2-(fluoromethyl)-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidine
CID 158668542
5-(4-Chlorophenyl)-6-(diethoxymethyl)pyrimidine-2,4-diamine
CID 265483
2-[(2-Chlorobenzyl)oxy]-4-(4-methylphenyl)-6-phenylpyrimidine
CID 2218349
2-[(2-Chlorophenyl)methoxy]-4,6-dimethylpyrimidine
CID 3427848
4-[3-(1-methoxyethyl)phenyl]-N,6-dimethylpyrimidin-2-amine
CID 50980776
2-(Benzyloxy)-4-chloro-6-methylpyrimidine
CID 19693873

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine (CID 159706169) is 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine is COCOC(CCCc1cc(Cl)nc(N)n1)c1ccccc1.
What is the InChIKey of 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine?
The InChIKey is ZHRQENCWAYRGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-21-11-22-14(12-6-3-2-4-7-12)9-5-8-13-10-15(17)20-16(18)19-13/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,18,19,20).
What are the key properties of 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine?
4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine has a molecular weight of 321.81 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine is sourced from PubChem (CID 159706169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).