N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid

C21H28N6O3 — CID 154906866

IUPACN-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid
SMILESCc1cccc(C(NC(=O)N2CCCN(c3ncccn3)CC2)C2CC2)n1.O=CO
InChIInChI=1S/C20H26N6O.CH2O2/c1-15-5-2-6-17(23-15)18(16-7-8-16)24-20(27)26-12-4-11-25(13-14-26)19-21-9-3-10-22-19;2-1-3/h2-3,5-6,9-10,16,18H,4,7-8,11-14H2,1H3,(H,24,27);1H,(H,2,3)
InChIKeyXYXBTXCIXNKGBY-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.25
Rot. Bonds4

About N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid

N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid (PubChem CID 154906866) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid
PubChem CID154906866
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid
SMILESCc1cccc(C(NC(=O)N2CCCN(c3ncccn3)CC2)C2CC2)n1.O=CO
InChIInChI=1S/C20H26N6O.CH2O2/c1-15-5-2-6-17(23-15)18(16-7-8-16)24-20(27)26-12-4-11-25(13-14-26)19-21-9-3-10-22-19;2-1-3/h2-3,5-6,9-10,16,18H,4,7-8,11-14H2,1H3,(H,24,27);1H,(H,2,3)
InChIKeyXYXBTXCIXNKGBY-UHFFFAOYSA-N
XLogP2.25
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid?
The IUPAC name of N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid (CID 154906866) is N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid.
What is the SMILES notation for N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid?
The canonical SMILES for N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid is Cc1cccc(C(NC(=O)N2CCCN(c3ncccn3)CC2)C2CC2)n1.O=CO.
What is the InChIKey of N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid?
The InChIKey is XYXBTXCIXNKGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.CH2O2/c1-15-5-2-6-17(23-15)18(16-7-8-16)24-20(27)26-12-4-11-25(13-14-26)19-21-9-3-10-22-19;2-1-3/h2-3,5-6,9-10,16,18H,4,7-8,11-14H2,1H3,(H,24,27);1H,(H,2,3).
What are the key properties of N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid?
N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid has a molecular weight of 412.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide;formic acid is sourced from PubChem (CID 154906866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).