2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C15H21N7O2 — CID 118777122

IUPAC2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCNc1cc(C)nc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1
InChIInChI=1S/C15H21N7O2/c1-9-4-13(16-2)18-15(17-9)22-6-10(5-14(23)24)11(7-22)12-8-21(3)20-19-12/h4,8,10-11H,5-7H2,1-3H3,(H,23,24)(H,16,17,18)/t10-,11+/m0/s1
InChIKeyZLNBUACFCJIGKK-WDEREUQCSA-N
MW331.38 g/mol
LogP0.65
Rot. Bonds5

About 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118777122) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118777122
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCNc1cc(C)nc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1
InChIInChI=1S/C15H21N7O2/c1-9-4-13(16-2)18-15(17-9)22-6-10(5-14(23)24)11(7-22)12-8-21(3)20-19-12/h4,8,10-11H,5-7H2,1-3H3,(H,23,24)(H,16,17,18)/t10-,11+/m0/s1
InChIKeyZLNBUACFCJIGKK-WDEREUQCSA-N
XLogP0.65
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118777122) is 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is CNc1cc(C)nc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1.
What is the InChIKey of 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZLNBUACFCJIGKK-WDEREUQCSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-9-4-13(16-2)18-15(17-9)22-6-10(5-14(23)24)11(7-22)12-8-21(3)20-19-12/h4,8,10-11H,5-7H2,1-3H3,(H,23,24)(H,16,17,18)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 331.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118777122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).