(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine

C28H29Cl2N5 — CID 71602590

IUPAC(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1
InChIKeyUZZVALJVPJZKDU-VWLOTQADSA-N
MW506.48 g/mol
LogP6.92
Rot. Bonds11

About (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine (PubChem CID 71602590) has the molecular formula C28H29Cl2N5 and a molecular weight of 506.48 g/mol. Its IUPAC name is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine
PubChem CID71602590
Molecular FormulaC28H29Cl2N5
Molecular Weight506.48 g/mol
Exact Mass505.18
IUPAC Name(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1
InChIKeyUZZVALJVPJZKDU-VWLOTQADSA-N
XLogP6.92
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine (CID 71602590) is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine?
The InChIKey is UZZVALJVPJZKDU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1.
What are the key properties of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine?
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine has a molecular weight of 506.48 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 71602590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).