[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid

C₁₄H₁₉ClN₄O₄S — CID 154961474

About [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid

[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid (PubChem CID 154961474) has the molecular formula C₁₄H₁₉ClN₄O₄S and a molecular weight of 374.85 g/mol. Its IUPAC name is [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid.

Molecular Properties

• Compound Name: [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
• PubChem CID: 154961474
• Molecular Formula: C₁₄H₁₉ClN₄O₄S
• Molecular Weight: 374.85 g/mol
• Exact Mass: 374.08
• IUPAC Name: [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
• SMILES: CS(=O)(=NC(=O)O)C1(c2cc(N3CCCOCC3)nc(Cl)n2)CC1
• InChI: InChI=1S/C14H19ClN4O4S/c1-24(22,18-13(20)21)14(3-4-14)10-9-11(17-12(15)16-10)19-5-2-7-23-8-6-19/h9H,2-8H2,1H3,(H,20,21)
• InChIKey: VYQKTZUPSMPHRY-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.85
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

The IUPAC name of [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid (CID 154961474) is [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid.

What is the SMILES notation for [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

The canonical SMILES for [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid is CS(=O)(=NC(=O)O)C1(c2cc(N3CCCOCC3)nc(Cl)n2)CC1.

What is the InChIKey of [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

The InChIKey is VYQKTZUPSMPHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O4S/c1-24(22,18-13(20)21)14(3-4-14)10-9-11(17-12(15)16-10)19-5-2-7-23-8-6-19/h9H,2-8H2,1H3,(H,20,21).

What are the key properties of [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid has a molecular weight of 374.85 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid is sourced from PubChem (CID 154961474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154961474 — identifiers, structure, computed properties (public domain)

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