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

C18H33N7O3 — CID 136636053

IUPAC1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)NCCCN(C)C)n1
InChIInChI=1S/C18H33N7O3/c1-14-13-15(26)23-16(22-14)24-18(28)21-10-7-5-4-6-9-19-17(27)20-11-8-12-25(2)3/h13H,4-12H2,1-3H3,(H2,19,20,27)(H3,21,22,23,24,26,28)
InChIKeyQYVZPRUMGNHQEC-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.01
Rot. Bonds12

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

1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (PubChem CID 136636053) has the molecular formula C18H33N7O3 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
PubChem CID136636053
Molecular FormulaC18H33N7O3
Molecular Weight395.51 g/mol
Exact Mass395.26
IUPAC Name1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)NCCCN(C)C)n1
InChIInChI=1S/C18H33N7O3/c1-14-13-15(26)23-16(22-14)24-18(28)21-10-7-5-4-6-9-19-17(27)20-11-8-12-25(2)3/h13H,4-12H2,1-3H3,(H2,19,20,27)(H3,21,22,23,24,26,28)
InChIKeyQYVZPRUMGNHQEC-UHFFFAOYSA-N
XLogP1.01
TPSA131.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium
CID 136630335
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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
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-[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
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
2-[2-(dimethylamino)ethylamino]-4-methyl-1H-pyrimidin-6-one
CID 135462793
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
1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136883553
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
CID 136805485
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (CID 136636053) is 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is Cc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)NCCCN(C)C)n1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is QYVZPRUMGNHQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O3/c1-14-13-15(26)23-16(22-14)24-18(28)21-10-7-5-4-6-9-19-17(27)20-11-8-12-25(2)3/h13H,4-12H2,1-3H3,(H2,19,20,27)(H3,21,22,23,24,26,28).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 395.51 g/mol, XLogP of 1.01, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 136636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).