1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride

C28H29ClN6O2 — CID 45488859

IUPAC1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1
InChIInChI=1S/C28H28N6O2.ClH/c35-27(33-23-11-7-19(8-12-23)25-29-15-1-16-30-25)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-31-17-2-18-32-26;/h3-14H,1-2,15-18H2,(H,29,30)(H,31,32)(H,33,35)(H,34,36);1H
InChIKeyLXZOLFWCOGHEOF-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.09
Rot. Bonds6

About 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride

1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (PubChem CID 45488859) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
PubChem CID45488859
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC Name1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1
InChIInChI=1S/C28H28N6O2.ClH/c35-27(33-23-11-7-19(8-12-23)25-29-15-1-16-30-25)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-31-17-2-18-32-26;/h3-14H,1-2,15-18H2,(H,29,30)(H,31,32)(H,33,35)(H,34,36);1H
InChIKeyLXZOLFWCOGHEOF-UHFFFAOYSA-N
XLogP4.09
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The IUPAC name of 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride (CID 45488859) is 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The canonical SMILES for 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is Cl.O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
The InChIKey is LXZOLFWCOGHEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.ClH/c35-27(33-23-11-7-19(8-12-23)25-29-15-1-16-30-25)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-31-17-2-18-32-26;/h3-14H,1-2,15-18H2,(H,29,30)(H,31,32)(H,33,35)(H,34,36);1H.
What are the key properties of 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride?
1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride has a molecular weight of 517.03 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 45488859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).