4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide

C20H19ClFN5O — CID 118559395

IUPAC4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(N)=O)cc2F)nc(N)n1
InChIInChI=1S/C20H19ClFN5O/c1-11-14(3-2-4-15(11)21)17-10-18(27-20(24)26-17)25-8-7-12-5-6-13(19(23)28)9-16(12)22/h2-6,9-10H,7-8H2,1H3,(H2,23,28)(H3,24,25,26,27)
InChIKeyKDPITKVQKJBFQL-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.58
Rot. Bonds6

About 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide (PubChem CID 118559395) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
PubChem CID118559395
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(N)=O)cc2F)nc(N)n1
InChIInChI=1S/C20H19ClFN5O/c1-11-14(3-2-4-15(11)21)17-10-18(27-20(24)26-17)25-8-7-12-5-6-13(19(23)28)9-16(12)22/h2-6,9-10H,7-8H2,1H3,(H2,23,28)(H3,24,25,26,27)
InChIKeyKDPITKVQKJBFQL-UHFFFAOYSA-N
XLogP3.58
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
The IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide (CID 118559395) is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(N)=O)cc2F)nc(N)n1.
What is the InChIKey of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
The InChIKey is KDPITKVQKJBFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c1-11-14(3-2-4-15(11)21)17-10-18(27-20(24)26-17)25-8-7-12-5-6-13(19(23)28)9-16(12)22/h2-6,9-10H,7-8H2,1H3,(H2,23,28)(H3,24,25,26,27).
What are the key properties of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide has a molecular weight of 399.86 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 118559395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).