1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C24H33N13O6 — CID 137154242

IUPAC1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCN(CCN(C(N)=O)c2nc(C)cc(=O)[nH]2)CCN(C(N)=O)c2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C24H33N13O6/c1-13-10-16(38)31-21(28-13)34-24(43)27-4-5-35(6-8-36(19(25)41)22-29-14(2)11-17(39)32-22)7-9-37(20(26)42)23-30-15(3)12-18(40)33-23/h10-12H,4-9H2,1-3H3,(H2,25,41)(H2,26,42)(H,29,32,39)(H,30,33,40)(H3,27,28,31,34,38,43)
InChIKeyGNPXIUXVMNWJRE-UHFFFAOYSA-N
MW599.61 g/mol
LogP-1.54
Rot. Bonds12

About 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 137154242) has the molecular formula C24H33N13O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID137154242
Molecular FormulaC24H33N13O6
Molecular Weight599.61 g/mol
Exact Mass599.27
IUPAC Name1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCN(CCN(C(N)=O)c2nc(C)cc(=O)[nH]2)CCN(C(N)=O)c2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C24H33N13O6/c1-13-10-16(38)31-21(28-13)34-24(43)27-4-5-35(6-8-36(19(25)41)22-29-14(2)11-17(39)32-22)7-9-37(20(26)42)23-30-15(3)12-18(40)33-23/h10-12H,4-9H2,1-3H3,(H2,25,41)(H2,26,42)(H,29,32,39)(H,30,33,40)(H3,27,28,31,34,38,43)
InChIKeyGNPXIUXVMNWJRE-UHFFFAOYSA-N
XLogP-1.54
TPSA274.28 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 5-1.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 137154242) is 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCCN(CCN(C(N)=O)c2nc(C)cc(=O)[nH]2)CCN(C(N)=O)c2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is GNPXIUXVMNWJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N13O6/c1-13-10-16(38)31-21(28-13)34-24(43)27-4-5-35(6-8-36(19(25)41)22-29-14(2)11-17(39)32-22)7-9-37(20(26)42)23-30-15(3)12-18(40)33-23/h10-12H,4-9H2,1-3H3,(H2,25,41)(H2,26,42)(H,29,32,39)(H,30,33,40)(H3,27,28,31,34,38,43).
What are the key properties of 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 599.61 g/mol, XLogP of -1.54, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[carbamoyl-(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 137154242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).