methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate

C19H19N5O3 — CID 91038568

IUPACmethyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
SMILESCOC(=O)CCCNc1ncc(C)c(C(C#N)c2nc3ccccc3o2)n1
InChIInChI=1S/C19H19N5O3/c1-12-11-22-19(21-9-5-8-16(25)26-2)24-17(12)13(10-20)18-23-14-6-3-4-7-15(14)27-18/h3-4,6-7,11,13H,5,8-9H2,1-2H3,(H,21,22,24)
InChIKeyWDXGRMKNQYSTLV-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.95
Rot. Bonds7

About methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate

methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate (PubChem CID 91038568) 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]-5-methylpyrimidin-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
PubChem CID91038568
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Namemethyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
SMILESCOC(=O)CCCNc1ncc(C)c(C(C#N)c2nc3ccccc3o2)n1
InChIInChI=1S/C19H19N5O3/c1-12-11-22-19(21-9-5-8-16(25)26-2)24-17(12)13(10-20)18-23-14-6-3-4-7-15(14)27-18/h3-4,6-7,11,13H,5,8-9H2,1-2H3,(H,21,22,24)
InChIKeyWDXGRMKNQYSTLV-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
CID 90752419
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
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91223144
methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate
CID 26317738
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
CID 68697513
4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide
CID 91553873
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate?
The IUPAC name of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate (CID 91038568) is methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate is COC(=O)CCCNc1ncc(C)c(C(C#N)c2nc3ccccc3o2)n1.
What is the InChIKey of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate?
The InChIKey is WDXGRMKNQYSTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12-11-22-19(21-9-5-8-16(25)26-2)24-17(12)13(10-20)18-23-14-6-3-4-7-15(14)27-18/h3-4,6-7,11,13H,5,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate?
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate has a molecular weight of 365.39 g/mol, XLogP of 2.95, 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]-5-methylpyrimidin-2-yl]amino]butanoate is sourced from PubChem (CID 91038568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).