CID 87634804

C25H30AsClN5O — CID 87634804

IUPAC—
SMILESCc1cccc(Cl)c1NC(=O)NCC1CCC([As]c2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H30AsClN5O/c1-16-7-6-9-20(27)22(16)30-25(33)28-15-17-11-13-18(14-12-17)26-24-29-21-10-5-4-8-19(21)23(31-24)32(2)3/h4-10,17-18H,11-15H2,1-3H3,(H2,28,30,33)
InChIKeyLZOOMIZXNSPRIF-UHFFFAOYSA-N
MW526.92 g/mol
LogP4.79
Rot. Bonds6

About CID 87634804

CID 87634804 (PubChem CID 87634804) has the molecular formula C25H30AsClN5O and a molecular weight of 526.92 g/mol.

Molecular Properties

Compound NameCID 87634804
PubChem CID87634804
Molecular FormulaC25H30AsClN5O
Molecular Weight526.92 g/mol
Exact Mass526.14
IUPAC Name—
SMILESCc1cccc(Cl)c1NC(=O)NCC1CCC([As]c2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H30AsClN5O/c1-16-7-6-9-20(27)22(16)30-25(33)28-15-17-11-13-18(14-12-17)26-24-29-21-10-5-4-8-19(21)23(31-24)32(2)3/h4-10,17-18H,11-15H2,1-3H3,(H2,28,30,33)
InChIKeyLZOOMIZXNSPRIF-UHFFFAOYSA-N
XLogP4.79
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-methylphenyl)carbamoylamino]-N-(cyclopropylmethyl)acetamide
CID 86795692
1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68957723
3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide
CID 142228789
1-(2-chloro-6-methylphenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)urea
CID 99836340
1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69473453
1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68885911
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea
CID 69479097
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
1-(cyclopropylmethyl)-3-(2-ethyl-6-methylphenyl)urea
CID 47031896
2-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]acetamide;N,N,2-trimethylquinazolin-4-amine
CID 142230922
1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69475566
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 69476095

Frequently Asked Questions

What is the IUPAC name of CID 87634804?
The IUPAC name of CID 87634804 (CID 87634804) is not available.
What is the SMILES notation for CID 87634804?
The canonical SMILES for CID 87634804 is Cc1cccc(Cl)c1NC(=O)NCC1CCC([As]c2nc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of CID 87634804?
The InChIKey is LZOOMIZXNSPRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30AsClN5O/c1-16-7-6-9-20(27)22(16)30-25(33)28-15-17-11-13-18(14-12-17)26-24-29-21-10-5-4-8-19(21)23(31-24)32(2)3/h4-10,17-18H,11-15H2,1-3H3,(H2,28,30,33).
What are the key properties of CID 87634804?
CID 87634804 has a molecular weight of 526.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87634804 is sourced from PubChem (CID 87634804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).