methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate

C19H19N5O3 — CID 90752419

IUPACmethyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)CCNc1nccc(C(C#N)c2nc3ccccc3o2)n1
InChIInChI=1S/C19H19N5O3/c1-12(18(25)26-2)7-9-21-19-22-10-8-14(24-19)13(11-20)17-23-15-5-3-4-6-16(15)27-17/h3-6,8,10,12-13H,7,9H2,1-2H3,(H,21,22,24)
InChIKeyADDFZHYFQKIXNB-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.88
Rot. Bonds7

About methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate

methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate (PubChem CID 90752419) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
PubChem CID90752419
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Namemethyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)CCNc1nccc(C(C#N)c2nc3ccccc3o2)n1
InChIInChI=1S/C19H19N5O3/c1-12(18(25)26-2)7-9-21-19-22-10-8-14(24-19)13(11-20)17-23-15-5-3-4-6-16(15)27-17/h3-6,8,10,12-13H,7,9H2,1-2H3,(H,21,22,24)
InChIKeyADDFZHYFQKIXNB-UHFFFAOYSA-N
XLogP2.88
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91223144
2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
CID 90851687
2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 91220231
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
CID 91038568
2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
CID 91086341
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
CID 90849575
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate?
The IUPAC name of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate (CID 90752419) is methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate?
The canonical SMILES for methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate is COC(=O)C(C)CCNc1nccc(C(C#N)c2nc3ccccc3o2)n1.
What is the InChIKey of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate?
The InChIKey is ADDFZHYFQKIXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12(18(25)26-2)7-9-21-19-22-10-8-14(24-19)13(11-20)17-23-15-5-3-4-6-16(15)27-17/h3-6,8,10,12-13H,7,9H2,1-2H3,(H,21,22,24).
What are the key properties of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate?
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate has a molecular weight of 365.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate is sourced from PubChem (CID 90752419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).