4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine

C18H29N5 — CID 58227091

IUPAC4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine
SMILESC[C@@H](Nc1nccc(N2C[C@H]3CCN[C@H]3C2)n1)C1CCCCC1
InChIInChI=1S/C18H29N5/c1-13(14-5-3-2-4-6-14)21-18-20-10-8-17(22-18)23-11-15-7-9-19-16(15)12-23/h8,10,13-16,19H,2-7,9,11-12H2,1H3,(H,20,21,22)/t13-,15-,16+/m1/s1
InChIKeySJNJRCKMFCAMHN-BMFZPTHFSA-N
MW315.47 g/mol
LogP2.66
Rot. Bonds4

About 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine

4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine (PubChem CID 58227091) has the molecular formula C18H29N5 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine
PubChem CID58227091
Molecular FormulaC18H29N5
Molecular Weight315.47 g/mol
Exact Mass315.24
IUPAC Name4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine
SMILESC[C@@H](Nc1nccc(N2C[C@H]3CCN[C@H]3C2)n1)C1CCCCC1
InChIInChI=1S/C18H29N5/c1-13(14-5-3-2-4-6-14)21-18-20-10-8-17(22-18)23-11-15-7-9-19-16(15)12-23/h8,10,13-16,19H,2-7,9,11-12H2,1H3,(H,20,21,22)/t13-,15-,16+/m1/s1
InChIKeySJNJRCKMFCAMHN-BMFZPTHFSA-N
XLogP2.66
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine (CID 58227091) is 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine is C[C@@H](Nc1nccc(N2C[C@H]3CCN[C@H]3C2)n1)C1CCCCC1.
What is the InChIKey of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine?
The InChIKey is SJNJRCKMFCAMHN-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H29N5/c1-13(14-5-3-2-4-6-14)21-18-20-10-8-17(22-18)23-11-15-7-9-19-16(15)12-23/h8,10,13-16,19H,2-7,9,11-12H2,1H3,(H,20,21,22)/t13-,15-,16+/m1/s1.
What are the key properties of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine?
4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine has a molecular weight of 315.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(1R)-1-cyclohexylethyl]pyrimidin-2-amine is sourced from PubChem (CID 58227091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).