4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide

C18H22N4O2 — CID 120933382

IUPAC4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide
SMILESCc1ccnc(-c2cccc(NC(=O)C3(CN)CCOCC3)c2)n1
InChIInChI=1S/C18H22N4O2/c1-13-5-8-20-16(21-13)14-3-2-4-15(11-14)22-17(23)18(12-19)6-9-24-10-7-18/h2-5,8,11H,6-7,9-10,12,19H2,1H3,(H,22,23)
InChIKeyGHYYESAZFTXWJX-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.15
Rot. Bonds4

About 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide (PubChem CID 120933382) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide
PubChem CID120933382
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide
SMILESCc1ccnc(-c2cccc(NC(=O)C3(CN)CCOCC3)c2)n1
InChIInChI=1S/C18H22N4O2/c1-13-5-8-20-16(21-13)14-3-2-4-15(11-14)22-17(23)18(12-19)6-9-24-10-7-18/h2-5,8,11H,6-7,9-10,12,19H2,1H3,(H,22,23)
InChIKeyGHYYESAZFTXWJX-UHFFFAOYSA-N
XLogP2.15
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide (CID 120933382) is 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide is Cc1ccnc(-c2cccc(NC(=O)C3(CN)CCOCC3)c2)n1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide?
The InChIKey is GHYYESAZFTXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-5-8-20-16(21-13)14-3-2-4-15(11-14)22-17(23)18(12-19)6-9-24-10-7-18/h2-5,8,11H,6-7,9-10,12,19H2,1H3,(H,22,23).
What are the key properties of 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120933382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).