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

C19H25BN4O2 — CID 155572723

IUPAC2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1NC1CCCC(C)C1
InChIInChI=1S/C19H25BN4O2/c1-12-4-3-5-15(8-12)22-18-13(2)10-21-19(24-18)23-16-6-7-17-14(9-16)11-26-20(17)25/h6-7,9-10,12,15,25H,3-5,8,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyWKAIHYSORFBXSX-UHFFFAOYSA-N
MW352.25 g/mol
LogP2.74
Rot. Bonds4

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

2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine (PubChem CID 155572723) has the molecular formula C19H25BN4O2 and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
PubChem CID155572723
Molecular FormulaC19H25BN4O2
Molecular Weight352.25 g/mol
Exact Mass352.21
IUPAC Name2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1NC1CCCC(C)C1
InChIInChI=1S/C19H25BN4O2/c1-12-4-3-5-15(8-12)22-18-13(2)10-21-19(24-18)23-16-6-7-17-14(9-16)11-26-20(17)25/h6-7,9-10,12,15,25H,3-5,8,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyWKAIHYSORFBXSX-UHFFFAOYSA-N
XLogP2.74
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 52.74
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-phenylpyrimidine-2,4-diamine
CID 155572683
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
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-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 170626305
5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
CID 155572746
(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441485
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155572599
4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine
CID 170626286
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine (CID 155572723) is 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)COB3O)nc1NC1CCCC(C)C1.
What is the InChIKey of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine?
The InChIKey is WKAIHYSORFBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN4O2/c1-12-4-3-5-15(8-12)22-18-13(2)10-21-19(24-18)23-16-6-7-17-14(9-16)11-26-20(17)25/h6-7,9-10,12,15,25H,3-5,8,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine?
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine has a molecular weight of 352.25 g/mol, XLogP of 2.74, 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-(3-methylcyclohexyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155572723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).