(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H21N5O3 — CID 72870427

IUPAC(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESNc1nccc(N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C16H21N5O3/c17-15-18-5-4-12(19-15)20-6-11-7-21(13(22)10-2-1-3-10)9-16(11,8-20)14(23)24/h4-5,10-11H,1-3,6-9H2,(H,23,24)(H2,17,18,19)/t11-,16-/m0/s1
InChIKeyQXHVBGPNDZRLPM-ZBEGNZNMSA-N
MW331.38 g/mol
LogP0.21
Rot. Bonds3

About (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72870427) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72870427
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESNc1nccc(N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C16H21N5O3/c17-15-18-5-4-12(19-15)20-6-11-7-21(13(22)10-2-1-3-10)9-16(11,8-20)14(23)24/h4-5,10-11H,1-3,6-9H2,(H,23,24)(H2,17,18,19)/t11-,16-/m0/s1
InChIKeyQXHVBGPNDZRLPM-ZBEGNZNMSA-N
XLogP0.21
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72870427) is (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Nc1nccc(N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QXHVBGPNDZRLPM-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H21N5O3/c17-15-18-5-4-12(19-15)20-6-11-7-21(13(22)10-2-1-3-10)9-16(11,8-20)14(23)24/h4-5,10-11H,1-3,6-9H2,(H,23,24)(H2,17,18,19)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72870427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).