(2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine

C19H19BrN4 — CID 15896322

IUPAC(2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
SMILESN[C@H](CNc1ccc(Br)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C19H19BrN4/c20-17-6-7-18(24-19(17)15-8-10-22-11-9-15)23-13-16(21)12-14-4-2-1-3-5-14/h1-11,16H,12-13,21H2,(H,23,24)/t16-/m0/s1
InChIKeyYOOBUDUPSMPGAK-INIZCTEOSA-N
MW383.29 g/mol
LogP3.89
Rot. Bonds6

About (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine

(2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine (PubChem CID 15896322) has the molecular formula C19H19BrN4 and a molecular weight of 383.29 g/mol. Its IUPAC name is (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
PubChem CID15896322
Molecular FormulaC19H19BrN4
Molecular Weight383.29 g/mol
Exact Mass382.08
IUPAC Name(2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
SMILESN[C@H](CNc1ccc(Br)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C19H19BrN4/c20-17-6-7-18(24-19(17)15-8-10-22-11-9-15)23-13-16(21)12-14-4-2-1-3-5-14/h1-11,16H,12-13,21H2,(H,23,24)/t16-/m0/s1
InChIKeyYOOBUDUPSMPGAK-INIZCTEOSA-N
XLogP3.89
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine (CID 15896322) is (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine is N[C@H](CNc1ccc(Br)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The InChIKey is YOOBUDUPSMPGAK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19BrN4/c20-17-6-7-18(24-19(17)15-8-10-22-11-9-15)23-13-16(21)12-14-4-2-1-3-5-14/h1-11,16H,12-13,21H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine?
(2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine has a molecular weight of 383.29 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 15896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).