N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium

C35H22Cl2N7O4+ — CID 123530690

IUPACN-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium
SMILESO=C(Nc1cc([N+]#Cc2cccc(C(=O)Nc3cc(Cl)cc(Oc4cncnc4)c3)c2)cc(Oc2cncnc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C35H21Cl2N7O4/c36-25-6-2-5-24(8-25)35(46)44-29-11-27(12-31(14-29)48-33-18-40-21-41-19-33)42-15-22-3-1-4-23(7-22)34(45)43-28-9-26(37)10-30(13-28)47-32-16-38-20-39-17-32/h1-14,16-21H,(H-,43,44,45,46)/p+1
InChIKeyUADGUFGILBLKTC-UHFFFAOYSA-O
MW675.51 g/mol
LogP8.68
Rot. Bonds8

About N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium

N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium (PubChem CID 123530690) has the molecular formula C35H22Cl2N7O4+ and a molecular weight of 675.51 g/mol. Its IUPAC name is N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium.

Molecular Properties

Compound NameN-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium
PubChem CID123530690
Molecular FormulaC35H22Cl2N7O4+
Molecular Weight675.51 g/mol
Exact Mass674.11
IUPAC NameN-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium
SMILESO=C(Nc1cc([N+]#Cc2cccc(C(=O)Nc3cc(Cl)cc(Oc4cncnc4)c3)c2)cc(Oc2cncnc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C35H21Cl2N7O4/c36-25-6-2-5-24(8-25)35(46)44-29-11-27(12-31(14-29)48-33-18-40-21-41-19-33)42-15-22-3-1-4-23(7-22)34(45)43-28-9-26(37)10-30(13-28)47-32-16-38-20-39-17-32/h1-14,16-21H,(H-,43,44,45,46)/p+1
InChIKeyUADGUFGILBLKTC-UHFFFAOYSA-O
XLogP8.68
TPSA132.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.51
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyano-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
CID 58349136
3-chloro-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337765
N-[3-chloro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-cyanobenzamide
CID 58337642
N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
CID 58337442
3-chloro-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337701
5-chloro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 58349126
3-chloro-N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide
CID 58337699
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
CID 123377102
6-chloro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)pyridine-2-carboxamide
CID 58349107
3-cyano-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337716
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-chloro-5-pyrimidin-5-yloxybenzoic acid
CID 67051407

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium?
The IUPAC name of N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium (CID 123530690) is N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium.
What is the SMILES notation for N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium?
The canonical SMILES for N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium is O=C(Nc1cc([N+]#Cc2cccc(C(=O)Nc3cc(Cl)cc(Oc4cncnc4)c3)c2)cc(Oc2cncnc2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium?
The InChIKey is UADGUFGILBLKTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H21Cl2N7O4/c36-25-6-2-5-24(8-25)35(46)44-29-11-27(12-31(14-29)48-33-18-40-21-41-19-33)42-15-22-3-1-4-23(7-22)34(45)43-28-9-26(37)10-30(13-28)47-32-16-38-20-39-17-32/h1-14,16-21H,(H-,43,44,45,46)/p+1.
What are the key properties of N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium?
N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium has a molecular weight of 675.51 g/mol, XLogP of 8.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorobenzoyl)amino]-5-pyrimidin-5-yloxyphenyl]-3-[(3-chloro-5-pyrimidin-5-yloxyphenyl)carbamoyl]benzonitrilium is sourced from PubChem (CID 123530690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).