CID 89260399

C19H18BClN4O2 — CID 89260399

IUPAC—
SMILES[B]c1cc(OC)c2nc(Nc3ccc(C(=O)NC(C)C)cc3)ncc2c1Cl
InChIInChI=1S/C19H18BClN4O2/c1-10(2)23-18(26)11-4-6-12(7-5-11)24-19-22-9-13-16(21)14(20)8-15(27-3)17(13)25-19/h4-10H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyMBZTWKMIEQFWHV-UHFFFAOYSA-N
MW380.64 g/mol
LogP2.97
Rot. Bonds5

About CID 89260399

CID 89260399 (PubChem CID 89260399) has the molecular formula C19H18BClN4O2 and a molecular weight of 380.64 g/mol.

Molecular Properties

Compound NameCID 89260399
PubChem CID89260399
Molecular FormulaC19H18BClN4O2
Molecular Weight380.64 g/mol
Exact Mass380.12
IUPAC Name—
SMILES[B]c1cc(OC)c2nc(Nc3ccc(C(=O)NC(C)C)cc3)ncc2c1Cl
InChIInChI=1S/C19H18BClN4O2/c1-10(2)23-18(26)11-4-6-12(7-5-11)24-19-22-9-13-16(21)14(20)8-15(27-3)17(13)25-19/h4-10H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyMBZTWKMIEQFWHV-UHFFFAOYSA-N
XLogP2.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.64
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 59851727
4-[[6-(4,5-dihydro-1,3-thiazol-2-yl)-5-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]-N-propan-2-ylbenzamide
CID 70864150
4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 142145525
N-propan-2-yl-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzamide
CID 10221937
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
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N-(3,4-dimethoxyphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267979
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
CID 156865451
2,4,5-trimethoxy-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 131950606
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
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Frequently Asked Questions

What is the IUPAC name of CID 89260399?
The IUPAC name of CID 89260399 (CID 89260399) is not available.
What is the SMILES notation for CID 89260399?
The canonical SMILES for CID 89260399 is [B]c1cc(OC)c2nc(Nc3ccc(C(=O)NC(C)C)cc3)ncc2c1Cl.
What is the InChIKey of CID 89260399?
The InChIKey is MBZTWKMIEQFWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BClN4O2/c1-10(2)23-18(26)11-4-6-12(7-5-11)24-19-22-9-13-16(21)14(20)8-15(27-3)17(13)25-19/h4-10H,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of CID 89260399?
CID 89260399 has a molecular weight of 380.64 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89260399 is sourced from PubChem (CID 89260399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).