(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium

C27H49N5O4Y-2 — CID 140719278

IUPAC(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium
SMILESCCCCCCCCCCC(CCCCCCCC)COC([NH-])=O.Cc1cc(=O)[nH]c(NC([NH-])=O)n1.[Y]
InChIInChI=1S/C21H43NO2.C6H8N4O2.Y/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2;1-3-2-4(11)9-6(8-3)10-5(7)12;/h20H,3-19H2,1-2H3,(H2,22,23);2H,1H3,(H4,7,8,9,10,11,12);/p-2
InChIKeyNPOGWQLKEOKDMJ-UHFFFAOYSA-L
MW596.63 g/mol
LogP8.73
Rot. Bonds19

About (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium

(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium (PubChem CID 140719278) has the molecular formula C27H49N5O4Y-2 and a molecular weight of 596.63 g/mol. Its IUPAC name is (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium.

Molecular Properties

Compound Name(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium
PubChem CID140719278
Molecular FormulaC27H49N5O4Y-2
Molecular Weight596.63 g/mol
Exact Mass596.29
IUPAC Name(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium
SMILESCCCCCCCCCCC(CCCCCCCC)COC([NH-])=O.Cc1cc(=O)[nH]c(NC([NH-])=O)n1.[Y]
InChIInChI=1S/C21H43NO2.C6H8N4O2.Y/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2;1-3-2-4(11)9-6(8-3)10-5(7)12;/h20H,3-19H2,1-2H3,(H2,22,23);2H,1H3,(H4,7,8,9,10,11,12);/p-2
InChIKeyNPOGWQLKEOKDMJ-UHFFFAOYSA-L
XLogP8.73
TPSA148.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249156
2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
CID 135511505
[6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate
CID 157425233
2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate
CID 136591335
2-(2-butan-2-ylidenehydrazinyl)-4-methyl-1H-pyrimidin-6-one
CID 135521075
ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
CID 137101979
2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate
CID 177387986
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
CID 136805485
1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136883553
2-octyldodecyl hydrogen carbonate
CID 89413986

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium?
The IUPAC name of (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium (CID 140719278) is (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium.
What is the SMILES notation for (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium?
The canonical SMILES for (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium is CCCCCCCCCCC(CCCCCCCC)COC([NH-])=O.Cc1cc(=O)[nH]c(NC([NH-])=O)n1.[Y].
What is the InChIKey of (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium?
The InChIKey is NPOGWQLKEOKDMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H43NO2.C6H8N4O2.Y/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2;1-3-2-4(11)9-6(8-3)10-5(7)12;/h20H,3-19H2,1-2H3,(H2,22,23);2H,1H3,(H4,7,8,9,10,11,12);/p-2.
What are the key properties of (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium?
(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium has a molecular weight of 596.63 g/mol, XLogP of 8.73, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium is sourced from PubChem (CID 140719278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).