2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide

C9H9ClN4O3 — CID 114585387

IUPAC2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESCOc1c(Cl)ncn(CC(=O)NCC#N)c1=O
InChIInChI=1S/C9H9ClN4O3/c1-17-7-8(10)13-5-14(9(7)16)4-6(15)12-3-2-11/h5H,3-4H2,1H3,(H,12,15)
InChIKeyCFTSFKXJIYIGOV-UHFFFAOYSA-N
MW256.65 g/mol
LogP-0.45
Rot. Bonds4

About 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide

2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 114585387) has the molecular formula C9H9ClN4O3 and a molecular weight of 256.65 g/mol. Its IUPAC name is 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
PubChem CID114585387
Molecular FormulaC9H9ClN4O3
Molecular Weight256.65 g/mol
Exact Mass256.04
IUPAC Name2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESCOc1c(Cl)ncn(CC(=O)NCC#N)c1=O
InChIInChI=1S/C9H9ClN4O3/c1-17-7-8(10)13-5-14(9(7)16)4-6(15)12-3-2-11/h5H,3-4H2,1H3,(H,12,15)
InChIKeyCFTSFKXJIYIGOV-UHFFFAOYSA-N
XLogP-0.45
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 114585479
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 114585167
4-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-methylbutanamide
CID 114585353
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
CID 66309570
6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 114583334
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
6-chloro-3-[2-(dimethylamino)ethyl]-5-methoxypyrimidin-4-one
CID 114585412
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 114583701
N-(cyanomethyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115679462

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (CID 114585387) is 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is COc1c(Cl)ncn(CC(=O)NCC#N)c1=O.
What is the InChIKey of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is CFTSFKXJIYIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3/c1-17-7-8(10)13-5-14(9(7)16)4-6(15)12-3-2-11/h5H,3-4H2,1H3,(H,12,15).
What are the key properties of 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 256.65 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 114585387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).