CID 89039994

C18H17BN4O — CID 89039994

IUPAC—
SMILES[B]C(C)c1nc(Nc2cccnc2)cc(-c2cccc(OC)c2)n1
InChIInChI=1S/C18H17BN4O/c1-12(19)18-22-16(13-5-3-7-15(9-13)24-2)10-17(23-18)21-14-6-4-8-20-11-14/h3-12H,1-2H3,(H,21,22,23)
InChIKeyRWNMGNWJRIYUEA-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.52
Rot. Bonds5

About CID 89039994

CID 89039994 (PubChem CID 89039994) has the molecular formula C18H17BN4O and a molecular weight of 316.17 g/mol.

Molecular Properties

Compound NameCID 89039994
PubChem CID89039994
Molecular FormulaC18H17BN4O
Molecular Weight316.17 g/mol
Exact Mass316.15
IUPAC Name—
SMILES[B]C(C)c1nc(Nc2cccnc2)cc(-c2cccc(OC)c2)n1
InChIInChI=1S/C18H17BN4O/c1-12(19)18-22-16(13-5-3-7-15(9-13)24-2)10-17(23-18)21-14-6-4-8-20-11-14/h3-12H,1-2H3,(H,21,22,23)
InChIKeyRWNMGNWJRIYUEA-UHFFFAOYSA-N
XLogP3.52
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-6-phenyl-2-pyridin-3-ylpyrimidin-4-amine
CID 3378255
4-N-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 71286698
6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
4-N-(3-methoxyphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935328
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347716
N-(4-phenoxyphenyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3497943
2-ethyl-6-(3-methoxyphenyl)-N-methylpyrimidin-4-amine
CID 80936313
N-(4-phenoxyphenyl)-2-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3282642
6-N-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine
CID 22643261
N-(3,5-dimethoxyphenyl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 21304988
3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767987
2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510

Frequently Asked Questions

What is the IUPAC name of CID 89039994?
The IUPAC name of CID 89039994 (CID 89039994) is not available.
What is the SMILES notation for CID 89039994?
The canonical SMILES for CID 89039994 is [B]C(C)c1nc(Nc2cccnc2)cc(-c2cccc(OC)c2)n1.
What is the InChIKey of CID 89039994?
The InChIKey is RWNMGNWJRIYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN4O/c1-12(19)18-22-16(13-5-3-7-15(9-13)24-2)10-17(23-18)21-14-6-4-8-20-11-14/h3-12H,1-2H3,(H,21,22,23).
What are the key properties of CID 89039994?
CID 89039994 has a molecular weight of 316.17 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89039994 is sourced from PubChem (CID 89039994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).