1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea

C17H18ClN3O3 — CID 125136934

About 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea

1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea (PubChem CID 125136934) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea
• PubChem CID: 125136934
• Molecular Formula: C17H18ClN3O3
• Molecular Weight: 347.80 g/mol
• Exact Mass: 347.10
• IUPAC Name: 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea
• SMILES: COc1ccc2c(c1)OC[C@@H](NC(=O)NCc1ccc(Cl)cn1)C2
• InChI: InChI=1S/C17H18ClN3O3/c1-23-15-5-2-11-6-14(10-24-16(11)7-15)21-17(22)20-9-13-4-3-12(18)8-19-13/h2-5,7-8,14H,6,9-10H2,1H3,(H2,20,21,22)/t14-/m0/s1
• InChIKey: PRGIBAOBXMZSDP-AWEZNQCLSA-N
• XLogP: 2.55
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.80
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea?

The IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea (CID 125136934) is 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea.

What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea?

The canonical SMILES for 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea is COc1ccc2c(c1)OC[C@@H](NC(=O)NCc1ccc(Cl)cn1)C2.

What is the InChIKey of 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea?

The InChIKey is PRGIBAOBXMZSDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-23-15-5-2-11-6-14(10-24-16(11)7-15)21-17(22)20-9-13-4-3-12(18)8-19-13/h2-5,7-8,14H,6,9-10H2,1H3,(H2,20,21,22)/t14-/m0/s1.

What are the key properties of 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea?

1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea has a molecular weight of 347.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea is sourced from PubChem (CID 125136934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).