formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate

C19H28N4O7 — CID 155972285

IUPACformic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2c(C)ncnc2C)[C@H](OC)C1.O=CO
InChIInChI=1S/C18H26N4O5.CH2O2/c1-10-16(11(2)21-9-20-10)18(25)22-13-6-5-12(7-14(13)26-3)17(24)19-8-15(23)27-4;2-1-3/h9,12-14H,5-8H2,1-4H3,(H,19,24)(H,22,25);1H,(H,2,3)/t12-,13+,14+;/m0./s1
InChIKeyGCFOOXUPOUMSTB-SOIKFHLCSA-N
MW424.45 g/mol
LogP-0.00
Rot. Bonds6

About formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate

formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate (PubChem CID 155972285) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
PubChem CID155972285
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Nameformic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2c(C)ncnc2C)[C@H](OC)C1.O=CO
InChIInChI=1S/C18H26N4O5.CH2O2/c1-10-16(11(2)21-9-20-10)18(25)22-13-6-5-12(7-14(13)26-3)17(24)19-8-15(23)27-4;2-1-3/h9,12-14H,5-8H2,1-4H3,(H,19,24)(H,22,25);1H,(H,2,3)/t12-,13+,14+;/m0./s1
InChIKeyGCFOOXUPOUMSTB-SOIKFHLCSA-N
XLogP-0.00
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
The IUPAC name of formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate (CID 155972285) is formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
The canonical SMILES for formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate is COC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2c(C)ncnc2C)[C@H](OC)C1.O=CO.
What is the InChIKey of formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
The InChIKey is GCFOOXUPOUMSTB-SOIKFHLCSA-N. The full InChI is InChI=1S/C18H26N4O5.CH2O2/c1-10-16(11(2)21-9-20-10)18(25)22-13-6-5-12(7-14(13)26-3)17(24)19-8-15(23)27-4;2-1-3/h9,12-14H,5-8H2,1-4H3,(H,19,24)(H,22,25);1H,(H,2,3)/t12-,13+,14+;/m0./s1.
What are the key properties of formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate has a molecular weight of 424.45 g/mol, XLogP of -0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 155972285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).