2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine

C17H20BClN4O3 — CID 170626305

IUPAC2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc(Cl)c3c(c2)COB3O)nc1N[C@@H]1CCCOC1
InChIInChI=1S/C17H20BClN4O3/c1-10-7-20-17(23-16(10)21-12-3-2-4-25-9-12)22-13-5-11-8-26-18(24)15(11)14(19)6-13/h5-7,12,24H,2-4,8-9H2,1H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyOMXQVNZMRATDEI-GFCCVEGCSA-N
MW374.64 g/mol
LogP1.99
Rot. Bonds4

About 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine

2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine (PubChem CID 170626305) has the molecular formula C17H20BClN4O3 and a molecular weight of 374.64 g/mol. Its IUPAC name is 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
PubChem CID170626305
Molecular FormulaC17H20BClN4O3
Molecular Weight374.64 g/mol
Exact Mass374.13
IUPAC Name2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc(Cl)c3c(c2)COB3O)nc1N[C@@H]1CCCOC1
InChIInChI=1S/C17H20BClN4O3/c1-10-7-20-17(23-16(10)21-12-3-2-4-25-9-12)22-13-5-11-8-26-18(24)15(11)14(19)6-13/h5-7,12,24H,2-4,8-9H2,1H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyOMXQVNZMRATDEI-GFCCVEGCSA-N
XLogP1.99
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626232
(3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626205
(3S,4R)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626175
(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902410
3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625968
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
CID 155572723
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
2-N-ethyl-5-methyl-4-N-(oxan-3-yl)pyrimidine-2,4-diamine
CID 80830256
(4R)-3-[[5-chloro-2-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-5-yl]amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902423
(3R,4S)-3-[[5-chloro-2-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-5-yl]amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441545
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441485

Frequently Asked Questions

What is the IUPAC name of 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 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) is 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine is Cc1cnc(Nc2cc(Cl)c3c(c2)COB3O)nc1N[C@@H]1CCCOC1.
What is the InChIKey of 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is OMXQVNZMRATDEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BClN4O3/c1-10-7-20-17(23-16(10)21-12-3-2-4-25-9-12)22-13-5-11-8-26-18(24)15(11)14(19)6-13/h5-7,12,24H,2-4,8-9H2,1H3,(H2,20,21,22,23)/t12-/m1/s1.
What are the key properties of 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 374.64 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 170626305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).