4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

C16H23N5 — CID 56911215

IUPAC4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESNc1nc2c(c(N3C[C@H]4CC=CC[C@H]4C3)n1)CCNCC2
InChIInChI=1S/C16H23N5/c17-16-19-14-6-8-18-7-5-13(14)15(20-16)21-9-11-3-1-2-4-12(11)10-21/h1-2,11-12,18H,3-10H2,(H2,17,19,20)/t11-,12+
InChIKeyYSPJLDCCUGHWCC-TXEJJXNPSA-N
MW285.40 g/mol
LogP1.15
Rot. Bonds1

About 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 56911215) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID56911215
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESNc1nc2c(c(N3C[C@H]4CC=CC[C@H]4C3)n1)CCNCC2
InChIInChI=1S/C16H23N5/c17-16-19-14-6-8-18-7-5-13(14)15(20-16)21-9-11-3-1-2-4-12(11)10-21/h1-2,11-12,18H,3-10H2,(H2,17,19,20)/t11-,12+
InChIKeyYSPJLDCCUGHWCC-TXEJJXNPSA-N
XLogP1.15
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
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 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 56911215) is 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is Nc1nc2c(c(N3C[C@H]4CC=CC[C@H]4C3)n1)CCNCC2.
What is the InChIKey of 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is YSPJLDCCUGHWCC-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H23N5/c17-16-19-14-6-8-18-7-5-13(14)15(20-16)21-9-11-3-1-2-4-12(11)10-21/h1-2,11-12,18H,3-10H2,(H2,17,19,20)/t11-,12+.
What are the key properties of 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 285.40 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 56911215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).