1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium

C13H17N4O3Y- — CID 148507790

IUPAC1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
SMILESC=[C-]C(=O)CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.[Y]
InChIInChI=1S/C13H17N4O3.Y/c1-3-10(18)6-4-5-7-14-13(20)17-12-15-9(2)8-11(19)16-12;/h8H,1,4-7H2,2H3,(H3,14,15,16,17,19,20);/q-1;
InChIKeySPLRCNBZDXYUJH-UHFFFAOYSA-N
MW366.21 g/mol
LogP0.93
Rot. Bonds7

About 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium (PubChem CID 148507790) has the molecular formula C13H17N4O3Y- and a molecular weight of 366.21 g/mol. Its IUPAC name is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium.

Molecular Properties

Compound Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
PubChem CID148507790
Molecular FormulaC13H17N4O3Y-
Molecular Weight366.21 g/mol
Exact Mass366.04
IUPAC Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
SMILESC=[C-]C(=O)CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.[Y]
InChIInChI=1S/C13H17N4O3.Y/c1-3-10(18)6-4-5-7-14-13(20)17-12-15-9(2)8-11(19)16-12;/h8H,1,4-7H2,2H3,(H3,14,15,16,17,19,20);/q-1;
InChIKeySPLRCNBZDXYUJH-UHFFFAOYSA-N
XLogP0.93
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
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
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
CID 136600293
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride
CID 141373564
1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136883553
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
CID 136805485
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
CID 161253841
2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
CID 135511505
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
[(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
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium?
The IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium (CID 148507790) is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium.
What is the SMILES notation for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium?
The canonical SMILES for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium is C=[C-]C(=O)CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.[Y].
What is the InChIKey of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium?
The InChIKey is SPLRCNBZDXYUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4O3.Y/c1-3-10(18)6-4-5-7-14-13(20)17-12-15-9(2)8-11(19)16-12;/h8H,1,4-7H2,2H3,(H3,14,15,16,17,19,20);/q-1;.
What are the key properties of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium?
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium has a molecular weight of 366.21 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium is sourced from PubChem (CID 148507790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).