(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride

C29H37BCl2N10O6 — CID 161116818

IUPAC(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride
SMILESCc1c(C(=O)N[C@H](C(=O)OCc2cnc(N)nc2)C(C)C)ccc2c1B(O)OC2.Cl.Nc1ncc(CCl)cn1.Nc1ncc(CO)cn1
InChIInChI=1S/C19H23BN4O5.C5H6ClN3.C5H7N3O.ClH/c1-10(2)16(18(26)28-8-12-6-22-19(21)23-7-12)24-17(25)14-5-4-13-9-29-20(27)15(13)11(14)3;6-1-4-2-8-5(7)9-3-4;6-5-7-1-4(3-9)2-8-5;/h4-7,10,16,27H,8-9H2,1-3H3,(H,24,25)(H2,21,22,23);2-3H,1H2,(H2,7,8,9);1-2,9H,3H2,(H2,6,7,8);1H/t16-;;;/m0.../s1
InChIKeyDWDKNUCVDQMALV-OKUPDQQSSA-N
MW703.40 g/mol
LogP0.85
Rot. Bonds8

About (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride

(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride (PubChem CID 161116818) has the molecular formula C29H37BCl2N10O6 and a molecular weight of 703.40 g/mol. Its IUPAC name is (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride
PubChem CID161116818
Molecular FormulaC29H37BCl2N10O6
Molecular Weight703.40 g/mol
Exact Mass702.24
IUPAC Name(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride
SMILESCc1c(C(=O)N[C@H](C(=O)OCc2cnc(N)nc2)C(C)C)ccc2c1B(O)OC2.Cl.Nc1ncc(CCl)cn1.Nc1ncc(CO)cn1
InChIInChI=1S/C19H23BN4O5.C5H6ClN3.C5H7N3O.ClH/c1-10(2)16(18(26)28-8-12-6-22-19(21)23-7-12)24-17(25)14-5-4-13-9-29-20(27)15(13)11(14)3;6-1-4-2-8-5(7)9-3-4;6-5-7-1-4(3-9)2-8-5;/h4-7,10,16,27H,8-9H2,1-3H3,(H,24,25)(H2,21,22,23);2-3H,1H2,(H2,7,8,9);1-2,9H,3H2,(H2,6,7,8);1H/t16-;;;/m0.../s1
InChIKeyDWDKNUCVDQMALV-OKUPDQQSSA-N
XLogP0.85
TPSA260.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.40
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride (CID 161116818) is (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride is Cc1c(C(=O)N[C@H](C(=O)OCc2cnc(N)nc2)C(C)C)ccc2c1B(O)OC2.Cl.Nc1ncc(CCl)cn1.Nc1ncc(CO)cn1.
What is the InChIKey of (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride?
The InChIKey is DWDKNUCVDQMALV-OKUPDQQSSA-N. The full InChI is InChI=1S/C19H23BN4O5.C5H6ClN3.C5H7N3O.ClH/c1-10(2)16(18(26)28-8-12-6-22-19(21)23-7-12)24-17(25)14-5-4-13-9-29-20(27)15(13)11(14)3;6-1-4-2-8-5(7)9-3-4;6-5-7-1-4(3-9)2-8-5;/h4-7,10,16,27H,8-9H2,1-3H3,(H,24,25)(H2,21,22,23);2-3H,1H2,(H2,7,8,9);1-2,9H,3H2,(H2,6,7,8);1H/t16-;;;/m0.../s1.
What are the key properties of (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride?
(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride has a molecular weight of 703.40 g/mol, XLogP of 0.85, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 161116818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).