cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate

C16H26N4O2 — CID 143641813

IUPACcyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
SMILESC1CCCCC1.CCOC(=O)/C=C/c1c(C)nc(N)nc1N
InChIInChI=1S/C10H14N4O2.C6H12/c1-3-16-8(15)5-4-7-6(2)13-10(12)14-9(7)11;1-2-4-6-5-3-1/h4-5H,3H2,1-2H3,(H4,11,12,13,14);1-6H2/b5-4+;
InChIKeyAHZXQOPJBRVIQN-FXRZFVDSSA-N
MW306.41 g/mol
LogP2.87
Rot. Bonds3

About cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate

cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate (PubChem CID 143641813) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namecyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
PubChem CID143641813
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Namecyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
SMILESC1CCCCC1.CCOC(=O)/C=C/c1c(C)nc(N)nc1N
InChIInChI=1S/C10H14N4O2.C6H12/c1-3-16-8(15)5-4-7-6(2)13-10(12)14-9(7)11;1-2-4-6-5-3-1/h4-5H,3H2,1-2H3,(H4,11,12,13,14);1-6H2/b5-4+;
InChIKeyAHZXQOPJBRVIQN-FXRZFVDSSA-N
XLogP2.87
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
CID 12795374
ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate
CID 170707726
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate
CID 123886095
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate?
The IUPAC name of cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate (CID 143641813) is cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate is C1CCCCC1.CCOC(=O)/C=C/c1c(C)nc(N)nc1N.
What is the InChIKey of cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate?
The InChIKey is AHZXQOPJBRVIQN-FXRZFVDSSA-N. The full InChI is InChI=1S/C10H14N4O2.C6H12/c1-3-16-8(15)5-4-7-6(2)13-10(12)14-9(7)11;1-2-4-6-5-3-1/h4-5H,3H2,1-2H3,(H4,11,12,13,14);1-6H2/b5-4+;.
What are the key properties of cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate?
cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate has a molecular weight of 306.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 143641813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).