2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide

C18H30N4O2 — CID 91945512

IUPAC2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide
SMILESCOCCCNC(=O)c1cc(C(C)C)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H30N4O2/c1-14(2)15-13-16(17(23)19-9-8-12-24-3)21-18(20-15)22-10-6-4-5-7-11-22/h13-14H,4-12H2,1-3H3,(H,19,23)
InChIKeyVFCGHADQJLFNBB-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.75
Rot. Bonds7

About 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 91945512) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide
PubChem CID91945512
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide
SMILESCOCCCNC(=O)c1cc(C(C)C)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H30N4O2/c1-14(2)15-13-16(17(23)19-9-8-12-24-3)21-18(20-15)22-10-6-4-5-7-11-22/h13-14H,4-12H2,1-3H3,(H,19,23)
InChIKeyVFCGHADQJLFNBB-UHFFFAOYSA-N
XLogP2.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide (CID 91945512) is 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide is COCCCNC(=O)c1cc(C(C)C)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is VFCGHADQJLFNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-14(2)15-13-16(17(23)19-9-8-12-24-3)21-18(20-15)22-10-6-4-5-7-11-22/h13-14H,4-12H2,1-3H3,(H,19,23).
What are the key properties of 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 91945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).