6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine

C20H16ClFN8 — CID 68646968

IUPAC6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESCc1cnc(CNc2nc(N)nc(-c3ccc(F)c(Cl)c3)c2-c2cncnc2)cn1
InChIInChI=1S/C20H16ClFN8/c1-11-5-27-14(8-26-11)9-28-19-17(13-6-24-10-25-7-13)18(29-20(23)30-19)12-2-3-16(22)15(21)4-12/h2-8,10H,9H2,1H3,(H3,23,28,29,30)
InChIKeyFIBNXDZJVSYHQY-UHFFFAOYSA-N
MW422.86 g/mol
LogP3.69
Rot. Bonds5

About 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine

6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine (PubChem CID 68646968) has the molecular formula C20H16ClFN8 and a molecular weight of 422.86 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine
PubChem CID68646968
Molecular FormulaC20H16ClFN8
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESCc1cnc(CNc2nc(N)nc(-c3ccc(F)c(Cl)c3)c2-c2cncnc2)cn1
InChIInChI=1S/C20H16ClFN8/c1-11-5-27-14(8-26-11)9-28-19-17(13-6-24-10-25-7-13)18(29-20(23)30-19)12-2-3-16(22)15(21)4-12/h2-8,10H,9H2,1H3,(H3,23,28,29,30)
InChIKeyFIBNXDZJVSYHQY-UHFFFAOYSA-N
XLogP3.69
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine (CID 68646968) is 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine is Cc1cnc(CNc2nc(N)nc(-c3ccc(F)c(Cl)c3)c2-c2cncnc2)cn1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The InChIKey is FIBNXDZJVSYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN8/c1-11-5-27-14(8-26-11)9-28-19-17(13-6-24-10-25-7-13)18(29-20(23)30-19)12-2-3-16(22)15(21)4-12/h2-8,10H,9H2,1H3,(H3,23,28,29,30).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine has a molecular weight of 422.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-4-N-[(5-methylpyrazin-2-yl)methyl]-5-pyrimidin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 68646968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).