N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide

C22H27ClN8OS — CID 142977216

IUPACN,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide
SMILESCC(c1nc2ccc(/C(=N/N)NN)cc2c(=O)n1C)N1CCN(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN8OS/c1-14(30-9-11-31(12-10-30)33-17-6-4-16(23)5-7-17)21-26-19-8-3-15(20(27-24)28-25)13-18(19)22(32)29(21)2/h3-8,13-14H,9-12,24-25H2,1-2H3,(H,27,28)
InChIKeyXCQGJDUZOHTIJP-UHFFFAOYSA-N
MW487.03 g/mol
LogP2.06
Rot. Bonds5

About N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide

N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide (PubChem CID 142977216) has the molecular formula C22H27ClN8OS and a molecular weight of 487.03 g/mol. Its IUPAC name is N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide
PubChem CID142977216
Molecular FormulaC22H27ClN8OS
Molecular Weight487.03 g/mol
Exact Mass486.17
IUPAC NameN,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide
SMILESCC(c1nc2ccc(/C(=N/N)NN)cc2c(=O)n1C)N1CCN(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN8OS/c1-14(30-9-11-31(12-10-30)33-17-6-4-16(23)5-7-17)21-26-19-8-3-15(20(27-24)28-25)13-18(19)22(32)29(21)2/h3-8,13-14H,9-12,24-25H2,1-2H3,(H,27,28)
InChIKeyXCQGJDUZOHTIJP-UHFFFAOYSA-N
XLogP2.06
TPSA117.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide?
The IUPAC name of N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide (CID 142977216) is N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide.
What is the SMILES notation for N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide?
The canonical SMILES for N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide is CC(c1nc2ccc(/C(=N/N)NN)cc2c(=O)n1C)N1CCN(Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide?
The InChIKey is XCQGJDUZOHTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8OS/c1-14(30-9-11-31(12-10-30)33-17-6-4-16(23)5-7-17)21-26-19-8-3-15(20(27-24)28-25)13-18(19)22(32)29(21)2/h3-8,13-14H,9-12,24-25H2,1-2H3,(H,27,28).
What are the key properties of N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide?
N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide has a molecular weight of 487.03 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide is sourced from PubChem (CID 142977216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).