2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine

C18H17BN4O2 — CID 155572683

IUPAC2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1Nc1ccccc1
InChIInChI=1S/C18H17BN4O2/c1-12-10-20-18(23-17(12)21-14-5-3-2-4-6-14)22-15-7-8-16-13(9-15)11-25-19(16)24/h2-10,24H,11H2,1H3,(H2,20,21,22,23)
InChIKeyAOHRCSVYNNCHSQ-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.49
Rot. Bonds4

About 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine

2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 155572683) has the molecular formula C18H17BN4O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
PubChem CID155572683
Molecular FormulaC18H17BN4O2
Molecular Weight332.17 g/mol
Exact Mass332.14
IUPAC Name2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1Nc1ccccc1
InChIInChI=1S/C18H17BN4O2/c1-12-10-20-18(23-17(12)21-14-5-3-2-4-6-14)22-15-7-8-16-13(9-15)11-25-19(16)24/h2-10,24H,11H2,1H3,(H2,20,21,22,23)
InChIKeyAOHRCSVYNNCHSQ-UHFFFAOYSA-N
XLogP2.49
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572737
4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572768
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
CID 155572723
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
CID 155572746
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572835
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155572599
5-methyl-4-N-(3-methyl-2,3-dihydro-1H-inden-5-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 59777611
7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one
CID 58956294

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine (CID 155572683) is 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)COB3O)nc1Nc1ccccc1.
What is the InChIKey of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is AOHRCSVYNNCHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN4O2/c1-12-10-20-18(23-17(12)21-14-5-3-2-4-6-14)22-15-7-8-16-13(9-15)11-25-19(16)24/h2-10,24H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 332.17 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 155572683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).