(2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide

C12H16FN5O — CID 87959613

IUPAC(2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)c1ccnc(F)n1
InChIInChI=1S/C12H16FN5O/c1-8(2)7-9(11(15)19)18(6-4-14)10-3-5-16-12(13)17-10/h3,5,8-9H,6-7H2,1-2H3,(H2,15,19)/t9-/m0/s1
InChIKeyMGFWOCGQIXJLEN-VIFPVBQESA-N
MW265.29 g/mol
LogP0.85
Rot. Bonds6

About (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide

(2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide (PubChem CID 87959613) has the molecular formula C12H16FN5O and a molecular weight of 265.29 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide
PubChem CID87959613
Molecular FormulaC12H16FN5O
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)c1ccnc(F)n1
InChIInChI=1S/C12H16FN5O/c1-8(2)7-9(11(15)19)18(6-4-14)10-3-5-16-12(13)17-10/h3,5,8-9H,6-7H2,1-2H3,(H2,15,19)/t9-/m0/s1
InChIKeyMGFWOCGQIXJLEN-VIFPVBQESA-N
XLogP0.85
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide (CID 87959613) is (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)c1ccnc(F)n1.
What is the InChIKey of (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide?
The InChIKey is MGFWOCGQIXJLEN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN5O/c1-8(2)7-9(11(15)19)18(6-4-14)10-3-5-16-12(13)17-10/h3,5,8-9H,6-7H2,1-2H3,(H2,15,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide has a molecular weight of 265.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-(2-fluoropyrimidin-4-yl)amino]-4-methylpentanamide is sourced from PubChem (CID 87959613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).