(3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H25N5O3 — CID 56914445

IUPAC(3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ncc(CN2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H25N5O3/c1-2-19-17-20-5-13(6-21-17)7-22-9-14-15(24)23(8-12-3-4-12)11-18(14,10-22)16(25)26/h5-6,12,14H,2-4,7-11H2,1H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
InChIKeyVAJNOLZOEAUJPK-KSSFIOAISA-N
MW359.43 g/mol
LogP0.66
Rot. Bonds7

About (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56914445) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56914445
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ncc(CN2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H25N5O3/c1-2-19-17-20-5-13(6-21-17)7-22-9-14-15(24)23(8-12-3-4-12)11-18(14,10-22)16(25)26/h5-6,12,14H,2-4,7-11H2,1H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
InChIKeyVAJNOLZOEAUJPK-KSSFIOAISA-N
XLogP0.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56914445) is (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCNc1ncc(CN2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VAJNOLZOEAUJPK-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25N5O3/c1-2-19-17-20-5-13(6-21-17)7-22-9-14-15(24)23(8-12-3-4-12)11-18(14,10-22)16(25)26/h5-6,12,14H,2-4,7-11H2,1H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopropylmethyl)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56914445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).