4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

C19H18ClFN4O — CID 112895295

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nccc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClFN4O/c1-26-15-4-2-3-13(11-15)7-9-22-19-23-10-8-18(25-19)24-14-5-6-17(21)16(20)12-14/h2-6,8,10-12H,7,9H2,1H3,(H2,22,23,24,25)
InChIKeyFBWUPEWZDDYBBE-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.68
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112895295) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112895295
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nccc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClFN4O/c1-26-15-4-2-3-13(11-15)7-9-22-19-23-10-8-18(25-19)24-14-5-6-17(21)16(20)12-14/h2-6,8,10-12H,7,9H2,1H3,(H2,22,23,24,25)
InChIKeyFBWUPEWZDDYBBE-UHFFFAOYSA-N
XLogP4.68
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901462
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895328
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894617
2-N-[2-(2-fluorophenyl)ethyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112894622
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894846
4-N-(2-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895300
2-N-[(2-fluorophenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891251
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112897013

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112895295) is 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1cccc(CCNc2nccc(Nc3ccc(F)c(Cl)c3)n2)c1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is FBWUPEWZDDYBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-26-15-4-2-3-13(11-15)7-9-22-19-23-10-8-18(25-19)24-14-5-6-17(21)16(20)12-14/h2-6,8,10-12H,7,9H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 372.83 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112895295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).