4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride

C20H16Cl2N4O2 — CID 171348051

IUPAC4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2c(Cl)c1-c1nc2ccc(C3=NCCCN3)cc2[nH]1
InChIInChI=1S/C20H15ClN4O2.ClH/c21-17-12-4-1-2-5-15(12)27-20(26)16(17)19-24-13-7-6-11(10-14(13)25-19)18-22-8-3-9-23-18;/h1-2,4-7,10H,3,8-9H2,(H,22,23)(H,24,25);1H
InChIKeyJDGYUPJHRMHESI-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.15
Rot. Bonds2

About 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride

4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride (PubChem CID 171348051) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride
PubChem CID171348051
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2c(Cl)c1-c1nc2ccc(C3=NCCCN3)cc2[nH]1
InChIInChI=1S/C20H15ClN4O2.ClH/c21-17-12-4-1-2-5-15(12)27-20(26)16(17)19-24-13-7-6-11(10-14(13)25-19)18-22-8-3-9-23-18;/h1-2,4-7,10H,3,8-9H2,(H,22,23)(H,24,25);1H
InChIKeyJDGYUPJHRMHESI-UHFFFAOYSA-N
XLogP4.15
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride?
The IUPAC name of 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride (CID 171348051) is 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride?
The canonical SMILES for 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride is Cl.O=c1oc2ccccc2c(Cl)c1-c1nc2ccc(C3=NCCCN3)cc2[nH]1.
What is the InChIKey of 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride?
The InChIKey is JDGYUPJHRMHESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2.ClH/c21-17-12-4-1-2-5-15(12)27-20(26)16(17)19-24-13-7-6-11(10-14(13)25-19)18-22-8-3-9-23-18;/h1-2,4-7,10H,3,8-9H2,(H,22,23)(H,24,25);1H.
What are the key properties of 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride?
4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride has a molecular weight of 415.28 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride is sourced from PubChem (CID 171348051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).