(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C16H25N5O4 — CID 143675381

IUPAC(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OC)nc(NC(C(=O)N2CCC[C@H]2C(N)=O)C(C)C)n1
InChIInChI=1S/C16H25N5O4/c1-9(2)13(15(23)21-7-5-6-10(21)14(17)22)20-16-18-11(24-3)8-12(19-16)25-4/h8-10,13H,5-7H2,1-4H3,(H2,17,22)(H,18,19,20)/t10-,13?/m0/s1
InChIKeyFUPKOWVOKHBWOT-NKUHCKNESA-N
MW351.41 g/mol
LogP0.41
Rot. Bonds7

About (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143675381) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143675381
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OC)nc(NC(C(=O)N2CCC[C@H]2C(N)=O)C(C)C)n1
InChIInChI=1S/C16H25N5O4/c1-9(2)13(15(23)21-7-5-6-10(21)14(17)22)20-16-18-11(24-3)8-12(19-16)25-4/h8-10,13H,5-7H2,1-4H3,(H2,17,22)(H,18,19,20)/t10-,13?/m0/s1
InChIKeyFUPKOWVOKHBWOT-NKUHCKNESA-N
XLogP0.41
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 143675381) is (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is COc1cc(OC)nc(NC(C(=O)N2CCC[C@H]2C(N)=O)C(C)C)n1.
What is the InChIKey of (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FUPKOWVOKHBWOT-NKUHCKNESA-N. The full InChI is InChI=1S/C16H25N5O4/c1-9(2)13(15(23)21-7-5-6-10(21)14(17)22)20-16-18-11(24-3)8-12(19-16)25-4/h8-10,13H,5-7H2,1-4H3,(H2,17,22)(H,18,19,20)/t10-,13?/m0/s1.
What are the key properties of (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143675381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).