N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide

C34H32N6O2 — CID 90213284

IUPACN-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C2=NCCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCCN4)c3)cc2)cc1
InChIInChI=1S/C34H32N6O2/c41-33(39-29-7-1-5-27(21-29)31-35-17-3-18-36-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)34(42)40-30-8-2-6-28(22-30)32-37-19-4-20-38-32/h1-2,5-16,21-22H,3-4,17-20H2,(H,35,36)(H,37,38)(H,39,41)(H,40,42)
InChIKeyFIDDBSXGDWEBNT-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.34
Rot. Bonds7

About N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide

N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 90213284) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide
PubChem CID90213284
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC NameN-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C2=NCCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCCN4)c3)cc2)cc1
InChIInChI=1S/C34H32N6O2/c41-33(39-29-7-1-5-27(21-29)31-35-17-3-18-36-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)34(42)40-30-8-2-6-28(22-30)32-37-19-4-20-38-32/h1-2,5-16,21-22H,3-4,17-20H2,(H,35,36)(H,37,38)(H,39,41)(H,40,42)
InChIKeyFIDDBSXGDWEBNT-UHFFFAOYSA-N
XLogP5.34
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide (CID 90213284) is N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide is O=C(Nc1cccc(C2=NCCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCCN4)c3)cc2)cc1.
What is the InChIKey of N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is FIDDBSXGDWEBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2/c41-33(39-29-7-1-5-27(21-29)31-35-17-3-18-36-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)34(42)40-30-8-2-6-28(22-30)32-37-19-4-20-38-32/h1-2,5-16,21-22H,3-4,17-20H2,(H,35,36)(H,37,38)(H,39,41)(H,40,42).
What are the key properties of N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide?
N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 556.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-4-[4-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 90213284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).