N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide

C24H27N5O2 — CID 160847697

IUPACN-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide
SMILESCCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.O=C=O
InChIInChI=1S/C23H27N5.CO2/c1-2-3-13-25-21-17-22(27-23(26-21)20-10-6-7-14-24-20)28-15-11-18-8-4-5-9-19(18)12-16-28;2-1-3/h4-10,14,17H,2-3,11-13,15-16H2,1H3,(H,25,26,27);
InChIKeySIVWQCGDQZCSPQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.77
Rot. Bonds6

About N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide

N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide (PubChem CID 160847697) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide.

Molecular Properties

Compound NameN-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide
PubChem CID160847697
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide
SMILESCCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.O=C=O
InChIInChI=1S/C23H27N5.CO2/c1-2-3-13-25-21-17-22(27-23(26-21)20-10-6-7-14-24-20)28-15-11-18-8-4-5-9-19(18)12-16-28;2-1-3/h4-10,14,17H,2-3,11-13,15-16H2,1H3,(H,25,26,27);
InChIKeySIVWQCGDQZCSPQ-UHFFFAOYSA-N
XLogP3.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide?
The IUPAC name of N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide (CID 160847697) is N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide.
What is the SMILES notation for N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide?
The canonical SMILES for N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide is CCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.O=C=O.
What is the InChIKey of N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide?
The InChIKey is SIVWQCGDQZCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5.CO2/c1-2-3-13-25-21-17-22(27-23(26-21)20-10-6-7-14-24-20)28-15-11-18-8-4-5-9-19(18)12-16-28;2-1-3/h4-10,14,17H,2-3,11-13,15-16H2,1H3,(H,25,26,27);.
What are the key properties of N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide?
N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide has a molecular weight of 417.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide is sourced from PubChem (CID 160847697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).