ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate

C14H19ClFN3O2 — CID 86714739

IUPACethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C14H19ClFN3O2/c1-5-21-11(20)7-6-10(14(2,3)4)18-12-9(16)8-17-13(15)19-12/h6-8,10H,5H2,1-4H3,(H,17,18,19)/b7-6+/t10-/m1/s1
InChIKeySFVRCIVRJPEJKS-VQCYPWCPSA-N
MW315.78 g/mol
LogP3.21
Rot. Bonds5

About ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate

ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate (PubChem CID 86714739) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
PubChem CID86714739
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC Nameethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C14H19ClFN3O2/c1-5-21-11(20)7-6-10(14(2,3)4)18-12-9(16)8-17-13(15)19-12/h6-8,10H,5H2,1-4H3,(H,17,18,19)/b7-6+/t10-/m1/s1
InChIKeySFVRCIVRJPEJKS-VQCYPWCPSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate (CID 86714739) is ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate is CCOC(=O)/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate?
The InChIKey is SFVRCIVRJPEJKS-VQCYPWCPSA-N. The full InChI is InChI=1S/C14H19ClFN3O2/c1-5-21-11(20)7-6-10(14(2,3)4)18-12-9(16)8-17-13(15)19-12/h6-8,10H,5H2,1-4H3,(H,17,18,19)/b7-6+/t10-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate?
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate has a molecular weight of 315.78 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate is sourced from PubChem (CID 86714739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).