2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine

C20H15ClFN7 — CID 59353277

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(-c3cncnc3)c(NCc3cccnc3)n2)cc1Cl
InChIInChI=1S/C20H15ClFN7/c21-17-6-15(3-4-18(17)22)28-20-27-11-16(14-9-24-12-25-10-14)19(29-20)26-8-13-2-1-5-23-7-13/h1-7,9-12H,8H2,(H2,26,27,28,29)
InChIKeyBGFDGUQSBLOWEU-UHFFFAOYSA-N
MW407.84 g/mol
LogP4.48
Rot. Bonds6

About 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine (PubChem CID 59353277) has the molecular formula C20H15ClFN7 and a molecular weight of 407.84 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
PubChem CID59353277
Molecular FormulaC20H15ClFN7
Molecular Weight407.84 g/mol
Exact Mass407.11
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(-c3cncnc3)c(NCc3cccnc3)n2)cc1Cl
InChIInChI=1S/C20H15ClFN7/c21-17-6-15(3-4-18(17)22)28-20-27-11-16(14-9-24-12-25-10-14)19(29-20)26-8-13-2-1-5-23-7-13/h1-7,9-12H,8H2,(H2,26,27,28,29)
InChIKeyBGFDGUQSBLOWEU-UHFFFAOYSA-N
XLogP4.48
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine (CID 59353277) is 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine is Fc1ccc(Nc2ncc(-c3cncnc3)c(NCc3cccnc3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The InChIKey is BGFDGUQSBLOWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7/c21-17-6-15(3-4-18(17)22)28-20-27-11-16(14-9-24-12-25-10-14)19(29-20)26-8-13-2-1-5-23-7-13/h1-7,9-12H,8H2,(H2,26,27,28,29).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine has a molecular weight of 407.84 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-(pyridin-3-ylmethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 59353277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).