5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine

C20H20ClFN4O2 — CID 141202671

IUPAC5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(Nc2c(F)cccc2OCCCOCc2ccccc2)n1
InChIInChI=1S/C20H20ClFN4O2/c21-15-12-24-20(23)26-19(15)25-18-16(22)8-4-9-17(18)28-11-5-10-27-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H3,23,24,25,26)
InChIKeyPMRWTVFBZJSRNG-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.58
Rot. Bonds9

About 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 141202671) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID141202671
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(Nc2c(F)cccc2OCCCOCc2ccccc2)n1
InChIInChI=1S/C20H20ClFN4O2/c21-15-12-24-20(23)26-19(15)25-18-16(22)8-4-9-17(18)28-11-5-10-27-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H3,23,24,25,26)
InChIKeyPMRWTVFBZJSRNG-UHFFFAOYSA-N
XLogP4.58
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.58
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

Bisanilinopyrimidine, 6f
CID 70702137
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine
CID 56966978
5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 68165412
(S)-N2-(2-(4-fluorophenoxy)ethyl)-N4-(1-phenylethyl)pyridine-2,4-diamine
CID 10450593
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393073
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N*4*-(2-Phenoxy-ethyl)-N*2*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393192
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393193
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393161
N4-[2-(4-Fluorophenoxy)ethyl]-N6-[(1S)-(1-phenylethyl)]pyrimidine-4,6-diamine
CID 44393171

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine (CID 141202671) is 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine is Nc1ncc(Cl)c(Nc2c(F)cccc2OCCCOCc2ccccc2)n1.
What is the InChIKey of 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is PMRWTVFBZJSRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c21-15-12-24-20(23)26-19(15)25-18-16(22)8-4-9-17(18)28-11-5-10-27-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H3,23,24,25,26).
What are the key properties of 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 402.86 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[2-fluoro-6-(3-phenylmethoxypropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141202671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).