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

C22H27ClN4O2 — CID 118139561

IUPACN-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1
InChIInChI=1S/C22H27ClN4O2/c1-14(2)29-17-12-27(13-17)22(28)26-20-6-4-3-5-15-11-16(7-8-18(15)20)19-9-10-24-21(23)25-19/h7-11,14,17,20H,3-6,12-13H2,1-2H3,(H,26,28)
InChIKeyTWQQXZAGUGMOLJ-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.38
Rot. Bonds4

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

N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139561) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID118139561
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1
InChIInChI=1S/C22H27ClN4O2/c1-14(2)29-17-12-27(13-17)22(28)26-20-6-4-3-5-15-11-16(7-8-18(15)20)19-9-10-24-21(23)25-19/h7-11,14,17,20H,3-6,12-13H2,1-2H3,(H,26,28)
InChIKeyTWQQXZAGUGMOLJ-UHFFFAOYSA-N
XLogP4.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139561) is N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(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-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is TWQQXZAGUGMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-14(2)29-17-12-27(13-17)22(28)26-20-6-4-3-5-15-11-16(7-8-18(15)20)19-9-10-24-21(23)25-19/h7-11,14,17,20H,3-6,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 4.38, 4 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-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).