methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate

C10H13ClFN3O2 — CID 79080821

IUPACmethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(Cl)ncc1F)C(C)C
InChIInChI=1S/C10H13ClFN3O2/c1-5(2)7(9(16)17-3)14-8-6(12)4-13-10(11)15-8/h4-5,7H,1-3H3,(H,13,14,15)
InChIKeyPQGVLNVBEFZFBH-UHFFFAOYSA-N
MW261.68 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 79080821) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID79080821
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(Cl)ncc1F)C(C)C
InChIInChI=1S/C10H13ClFN3O2/c1-5(2)7(9(16)17-3)14-8-6(12)4-13-10(11)15-8/h4-5,7H,1-3H3,(H,13,14,15)
InChIKeyPQGVLNVBEFZFBH-UHFFFAOYSA-N
XLogP1.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86714731
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CID 86714733
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CID 87343991
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CID 87608330
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CID 87608970
CID 87608970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate (CID 79080821) is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc(Cl)ncc1F)C(C)C.
What is the InChIKey of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is PQGVLNVBEFZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c1-5(2)7(9(16)17-3)14-8-6(12)4-13-10(11)15-8/h4-5,7H,1-3H3,(H,13,14,15).
What are the key properties of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 261.68 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 79080821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).