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

C18H26N8O4 — CID 135587708

IUPAC1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C18H26N8O4/c1-11-9-13(27)23-15(21-11)25-17(29)19-7-5-3-4-6-8-20-18(30)26-16-22-12(2)10-14(28)24-16/h9-10H,3-8H2,1-2H3,(H3,19,21,23,25,27,29)(H3,20,22,24,26,28,30)
InChIKeyWIWJBTJYQNRURY-UHFFFAOYSA-N
MW418.46 g/mol
LogP0.97
Rot. Bonds9

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

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (PubChem CID 135587708) has the molecular formula C18H26N8O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[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-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
PubChem CID135587708
Molecular FormulaC18H26N8O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C18H26N8O4/c1-11-9-13(27)23-15(21-11)25-17(29)19-7-5-3-4-6-8-20-18(30)26-16-22-12(2)10-14(28)24-16/h9-10H,3-8H2,1-2H3,(H3,19,21,23,25,27,29)(H3,20,22,24,26,28,30)
InChIKeyWIWJBTJYQNRURY-UHFFFAOYSA-N
XLogP0.97
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[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-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (CID 135587708) is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[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-[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-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is Cc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is WIWJBTJYQNRURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O4/c1-11-9-13(27)23-15(21-11)25-17(29)19-7-5-3-4-6-8-20-18(30)26-16-22-12(2)10-14(28)24-16/h9-10H,3-8H2,1-2H3,(H3,19,21,23,25,27,29)(H3,20,22,24,26,28,30).
What are the key properties of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 418.46 g/mol, XLogP of 0.97, 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-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 135587708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).