2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate

C18H29N5O5 — CID 137304335

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
SMILESCCC(C)(CC(C)(C)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(N)=O
InChIInChI=1S/C18H29N5O5/c1-6-18(5,13(19)25)10-17(3,4)14(26)28-8-7-20-16(27)23-15-21-11(2)9-12(24)22-15/h9H,6-8,10H2,1-5H3,(H2,19,25)(H3,20,21,22,23,24,27)
InChIKeyZHHBGPFSFCXTOA-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.06
Rot. Bonds9

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate (PubChem CID 137304335) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
PubChem CID137304335
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
SMILESCCC(C)(CC(C)(C)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(N)=O
InChIInChI=1S/C18H29N5O5/c1-6-18(5,13(19)25)10-17(3,4)14(26)28-8-7-20-16(27)23-15-21-11(2)9-12(24)22-15/h9H,6-8,10H2,1-5H3,(H2,19,25)(H3,20,21,22,23,24,27)
InChIKeyZHHBGPFSFCXTOA-UHFFFAOYSA-N
XLogP1.06
TPSA156.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate with MolForge

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Related Compounds

1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 167428305
3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 159907776
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
CID 158390399
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
CID 161253841
[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamic acid
CID 156874767
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 137154242
[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
CID 147806817
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate (CID 137304335) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate is CCC(C)(CC(C)(C)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(N)=O.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate?
The InChIKey is ZHHBGPFSFCXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-6-18(5,13(19)25)10-17(3,4)14(26)28-8-7-20-16(27)23-15-21-11(2)9-12(24)22-15/h9H,6-8,10H2,1-5H3,(H2,19,25)(H3,20,21,22,23,24,27).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate has a molecular weight of 395.46 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate is sourced from PubChem (CID 137304335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).