(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine

C26H27Cl2N5O — CID 71602649

IUPAC(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccco2)c2ccccc2)c1Cl
InChIInChI=1S/C26H27Cl2N5O/c1-18-24(28)26(33-25(32-18)22-13-12-20(27)16-30-22)31-17-23(19-8-3-2-4-9-19)29-14-6-5-10-21-11-7-15-34-21/h2-4,7-9,11-13,15-16,23,29H,5-6,10,14,17H2,1H3,(H,31,32,33)/t23-/m0/s1
InChIKeyLKZOEGULSZHBLG-QHCPKHFHSA-N
MW496.44 g/mol
LogP6.51
Rot. Bonds11

About (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine (PubChem CID 71602649) has the molecular formula C26H27Cl2N5O and a molecular weight of 496.44 g/mol. Its IUPAC name is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine
PubChem CID71602649
Molecular FormulaC26H27Cl2N5O
Molecular Weight496.44 g/mol
Exact Mass495.16
IUPAC Name(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccco2)c2ccccc2)c1Cl
InChIInChI=1S/C26H27Cl2N5O/c1-18-24(28)26(33-25(32-18)22-13-12-20(27)16-30-22)31-17-23(19-8-3-2-4-9-19)29-14-6-5-10-21-11-7-15-34-21/h2-4,7-9,11-13,15-16,23,29H,5-6,10,14,17H2,1H3,(H,31,32,33)/t23-/m0/s1
InChIKeyLKZOEGULSZHBLG-QHCPKHFHSA-N
XLogP6.51
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine (CID 71602649) is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccco2)c2ccccc2)c1Cl.
What is the InChIKey of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine?
The InChIKey is LKZOEGULSZHBLG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27Cl2N5O/c1-18-24(28)26(33-25(32-18)22-13-12-20(27)16-30-22)31-17-23(19-8-3-2-4-9-19)29-14-6-5-10-21-11-7-15-34-21/h2-4,7-9,11-13,15-16,23,29H,5-6,10,14,17H2,1H3,(H,31,32,33)/t23-/m0/s1.
What are the key properties of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine?
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine has a molecular weight of 496.44 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 71602649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).