1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea

C21H32N8O4 — CID 135698169

IUPAC1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCC(C)CC(C)(C)CNC(=O)Nc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C21H32N8O4/c1-12(6-7-22-19(32)28-17-24-13(2)8-15(30)26-17)10-21(4,5)11-23-20(33)29-18-25-14(3)9-16(31)27-18/h8-9,12H,6-7,10-11H2,1-5H3,(H3,22,24,26,28,30,32)(H3,23,25,27,29,31,33)
InChIKeyDGBIYKCNSUYKEU-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.86
Rot. Bonds9

About 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (PubChem CID 135698169) has the molecular formula C21H32N8O4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
PubChem CID135698169
Molecular FormulaC21H32N8O4
Molecular Weight460.54 g/mol
Exact Mass460.25
IUPAC Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCC(C)CC(C)(C)CNC(=O)Nc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C21H32N8O4/c1-12(6-7-22-19(32)28-17-24-13(2)8-15(30)26-17)10-21(4,5)11-23-20(33)29-18-25-14(3)9-16(31)27-18/h8-9,12H,6-7,10-11H2,1-5H3,(H3,22,24,26,28,30,32)(H3,23,25,27,29,31,33)
InChIKeyDGBIYKCNSUYKEU-UHFFFAOYSA-N
XLogP1.86
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (CID 135698169) is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is Cc1cc(=O)[nH]c(NC(=O)NCCC(C)CC(C)(C)CNC(=O)Nc2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is DGBIYKCNSUYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O4/c1-12(6-7-22-19(32)28-17-24-13(2)8-15(30)26-17)10-21(4,5)11-23-20(33)29-18-25-14(3)9-16(31)27-18/h8-9,12H,6-7,10-11H2,1-5H3,(H3,22,24,26,28,30,32)(H3,23,25,27,29,31,33).
What are the key properties of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 460.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 135698169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).