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

C14H19ClN4O4S — CID 154961474

IUPAC[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
SMILESCS(=O)(=NC(=O)O)C1(c2cc(N3CCCOCC3)nc(Cl)n2)CC1
InChIInChI=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)
InChIKeyVYQKTZUPSMPHRY-UHFFFAOYSA-N
MW374.85 g/mol
LogP2.12
Rot. Bonds3

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 CID154961474
Molecular FormulaC14H19ClN4O4S
Molecular Weight374.85 g/mol
Exact Mass374.08
IUPAC Name[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
SMILESCS(=O)(=NC(=O)O)C1(c2cc(N3CCCOCC3)nc(Cl)n2)CC1
InChIInChI=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)
InChIKeyVYQKTZUPSMPHRY-UHFFFAOYSA-N
XLogP2.12
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-chloro-6-(4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
CID 174644321
2-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]sulfanylacetamide
CID 143741668
1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol
CID 174618883
2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
CID 55139980
4-[2-chloro-6-(1-ethylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine
CID 143741738
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
CID 175267852
CID 167996467
CID 167996467
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium
CID 143741808
4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 62968346
4-[2-chloro-6-(1-pyridin-2-ylsulfinylcyclopentyl)pyrimidin-4-yl]morpholine
CID 163915630
4-[6-chloro-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]morpholine
CID 175051525
4-[2-chloro-6-(2-cyclohexylsulfonylpropan-2-yl)pyrimidin-4-yl]morpholine
CID 163901660

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).