N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C23H29ClN4O2 — CID 118139371

IUPACN-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,3)30-17-13-28(14-17)22(29)27-20-7-5-4-6-15-12-16(8-9-18(15)20)19-10-11-25-21(24)26-19/h8-12,17,20H,4-7,13-14H2,1-3H3,(H,27,29)
InChIKeyHWTHNAXTOPONRT-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.77
Rot. Bonds3

About N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139371) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID118139371
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,3)30-17-13-28(14-17)22(29)27-20-7-5-4-6-15-12-16(8-9-18(15)20)19-10-11-25-21(24)26-19/h8-12,17,20H,4-7,13-14H2,1-3H3,(H,27,29)
InChIKeyHWTHNAXTOPONRT-UHFFFAOYSA-N
XLogP4.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139371) is N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.
What is the InChIKey of N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is HWTHNAXTOPONRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-23(2,3)30-17-13-28(14-17)22(29)27-20-7-5-4-6-15-12-16(8-9-18(15)20)19-10-11-25-21(24)26-19/h8-12,17,20H,4-7,13-14H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118139371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).