N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine

C17H12Cl2F2N4 — CID 122629322

IUPACN-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine
SMILESCc1cc(Cl)cnc1-c1cnc(NCc2c(F)cc(Cl)cc2F)nc1
InChIInChI=1S/C17H12Cl2F2N4/c1-9-2-12(19)7-22-16(9)10-5-23-17(24-6-10)25-8-13-14(20)3-11(18)4-15(13)21/h2-7H,8H2,1H3,(H,23,24,25)
InChIKeyOHJNCBRUEITCQV-UHFFFAOYSA-N
MW381.21 g/mol
LogP5.04
Rot. Bonds4

About N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine

N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 122629322) has the molecular formula C17H12Cl2F2N4 and a molecular weight of 381.21 g/mol. Its IUPAC name is N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine
PubChem CID122629322
Molecular FormulaC17H12Cl2F2N4
Molecular Weight381.21 g/mol
Exact Mass380.04
IUPAC NameN-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine
SMILESCc1cc(Cl)cnc1-c1cnc(NCc2c(F)cc(Cl)cc2F)nc1
InChIInChI=1S/C17H12Cl2F2N4/c1-9-2-12(19)7-22-16(9)10-5-23-17(24-6-10)25-8-13-14(20)3-11(18)4-15(13)21/h2-7H,8H2,1H3,(H,23,24,25)
InChIKeyOHJNCBRUEITCQV-UHFFFAOYSA-N
XLogP5.04
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.21
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine (CID 122629322) is N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine is Cc1cc(Cl)cnc1-c1cnc(NCc2c(F)cc(Cl)cc2F)nc1.
What is the InChIKey of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is OHJNCBRUEITCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N4/c1-9-2-12(19)7-22-16(9)10-5-23-17(24-6-10)25-8-13-14(20)3-11(18)4-15(13)21/h2-7H,8H2,1H3,(H,23,24,25).
What are the key properties of N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine?
N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 381.21 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,6-difluorophenyl)methyl]-5-(5-chloro-3-methyl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 122629322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).