N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine

C31H30ClN5O2 — CID 164609752

IUPACN'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C31H30ClN5O2/c1-38-24-10-5-21(6-11-24)28-20-29(22-7-12-25(39-2)13-8-22)37-31(36-28)35-17-4-3-16-33-27-15-18-34-30-19-23(32)9-14-26(27)30/h5-15,18-20H,3-4,16-17H2,1-2H3,(H,33,34)(H,35,36,37)
InChIKeyCOFNHUYMVSZFRP-UHFFFAOYSA-N
MW540.07 g/mol
LogP7.33
Rot. Bonds11

About N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine

N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine (PubChem CID 164609752) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine
PubChem CID164609752
Molecular FormulaC31H30ClN5O2
Molecular Weight540.07 g/mol
Exact Mass539.21
IUPAC NameN'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C31H30ClN5O2/c1-38-24-10-5-21(6-11-24)28-20-29(22-7-12-25(39-2)13-8-22)37-31(36-28)35-17-4-3-16-33-27-15-18-34-30-19-23(32)9-14-26(27)30/h5-15,18-20H,3-4,16-17H2,1-2H3,(H,33,34)(H,35,36,37)
InChIKeyCOFNHUYMVSZFRP-UHFFFAOYSA-N
XLogP7.33
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The IUPAC name of N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine (CID 164609752) is N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The canonical SMILES for N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine is COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1.
What is the InChIKey of N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The InChIKey is COFNHUYMVSZFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c1-38-24-10-5-21(6-11-24)28-20-29(22-7-12-25(39-2)13-8-22)37-31(36-28)35-17-4-3-16-33-27-15-18-34-30-19-23(32)9-14-26(27)30/h5-15,18-20H,3-4,16-17H2,1-2H3,(H,33,34)(H,35,36,37).
What are the key properties of N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine has a molecular weight of 540.07 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 164609752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).