hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)

C108H186N30O18 — CID 159927426

IUPAChexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)
SMILESCCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1
InChIInChI=1S/6C13H20N4O2.6C5H11NO/c6*1-9-8-10(18)15-11(14-9)16-12(19)17-13(2)6-4-3-5-7-13;6*1-3-5(7)6-4-2/h6*8H,3-7H2,1-2H3,(H3,14,15,16,17,18,19);6*3-4H2,1-2H3,(H,6,7)
InChIKeyNZEWNMNUIHGNFP-UHFFFAOYSA-N
MW2192.87 g/mol
LogP14.73
Rot. Bonds24

About hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)

hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea) (PubChem CID 159927426) has the molecular formula C108H186N30O18 and a molecular weight of 2192.87 g/mol. Its IUPAC name is hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea).

Molecular Properties

Compound Namehexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)
PubChem CID159927426
Molecular FormulaC108H186N30O18
Molecular Weight2192.87 g/mol
Exact Mass2191.46
IUPAC Namehexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)
SMILESCCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1
InChIInChI=1S/6C13H20N4O2.6C5H11NO/c6*1-9-8-10(18)15-11(14-9)16-12(19)17-13(2)6-4-3-5-7-13;6*1-3-5(7)6-4-2/h6*8H,3-7H2,1-2H3,(H3,14,15,16,17,18,19);6*3-4H2,1-2H3,(H,6,7)
InChIKeyNZEWNMNUIHGNFP-UHFFFAOYSA-N
XLogP14.73
TPSA695.88 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002192.87
LogP ≤ 514.73
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

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Related Compounds

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
1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249156
2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)
CID 90692112
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
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-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135468165
propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
CID 156874786
1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea
CID 166785587

Frequently Asked Questions

What is the IUPAC name of hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)?
The IUPAC name of hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea) (CID 159927426) is hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea).
What is the SMILES notation for hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)?
The canonical SMILES for hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea) is CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.CCNC(=O)CC.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.Cc1cc(=O)[nH]c(NC(=O)NC2(C)CCCCC2)n1.
What is the InChIKey of hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)?
The InChIKey is NZEWNMNUIHGNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/6C13H20N4O2.6C5H11NO/c6*1-9-8-10(18)15-11(14-9)16-12(19)17-13(2)6-4-3-5-7-13;6*1-3-5(7)6-4-2/h6*8H,3-7H2,1-2H3,(H3,14,15,16,17,18,19);6*3-4H2,1-2H3,(H,6,7).
What are the key properties of hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea)?
hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea) has a molecular weight of 2192.87 g/mol, XLogP of 14.73, 24 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N-ethylpropanamide);hexakis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea) is sourced from PubChem (CID 159927426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).