[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C19H27N5O — CID 56879149

IUPAC[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H27N5O/c1-14-17(11-20-19(21-14)23-9-7-22(2)8-10-23)18(25)24-12-15-5-3-4-6-16(15)13-24/h3-4,11,15-16H,5-10,12-13H2,1-2H3/t15-,16+
InChIKeyRDNDITFQSXWILR-IYBDPMFKSA-N
MW341.46 g/mol
LogP1.58
Rot. Bonds2

About [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 56879149) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID56879149
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H27N5O/c1-14-17(11-20-19(21-14)23-9-7-22(2)8-10-23)18(25)24-12-15-5-3-4-6-16(15)13-24/h3-4,11,15-16H,5-10,12-13H2,1-2H3/t15-,16+
InChIKeyRDNDITFQSXWILR-IYBDPMFKSA-N
XLogP1.58
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 56879149) is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is RDNDITFQSXWILR-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-17(11-20-19(21-14)23-9-7-22(2)8-10-23)18(25)24-12-15-5-3-4-6-16(15)13-24/h3-4,11,15-16H,5-10,12-13H2,1-2H3/t15-,16+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56879149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).