[4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea

C6H9N9O3 — CID 13296072

IUPAC[4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea
SMILESNC(=O)Nc1nc(NC(N)=O)nc(NC(N)=O)n1
InChIInChI=1S/C6H9N9O3/c7-1(16)10-4-13-5(11-2(8)17)15-6(14-4)12-3(9)18/h(H9,7,8,9,10,11,12,13,14,15,16,17,18)
InChIKeyVMTIKFWVBWMULA-UHFFFAOYSA-N
MW255.20 g/mol
LogP-1.66
Rot. Bonds3

About [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea

[4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea (PubChem CID 13296072) has the molecular formula C6H9N9O3 and a molecular weight of 255.20 g/mol. Its IUPAC name is [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea.

Molecular Properties

Compound Name[4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea
PubChem CID13296072
Molecular FormulaC6H9N9O3
Molecular Weight255.20 g/mol
Exact Mass255.08
IUPAC Name[4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea
SMILESNC(=O)Nc1nc(NC(N)=O)nc(NC(N)=O)n1
InChIInChI=1S/C6H9N9O3/c7-1(16)10-4-13-5(11-2(8)17)15-6(14-4)12-3(9)18/h(H9,7,8,9,10,11,12,13,14,15,16,17,18)
InChIKeyVMTIKFWVBWMULA-UHFFFAOYSA-N
XLogP-1.66
TPSA204.03 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.20
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea with MolForge

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Related Compounds

Melamine cyanurate
CID 93198
Urea, polymer with formaldehyde and 1,3,5-triazine-2,4,6-triamine
CID 168250
(Diamino-1,3,5-triazin-2-yl)urea
CID 14438739
Melamine urea
CID 21896498
Formaldehyde;1,3,5-triazine-2,4,6-triamine;urea;hydrochloride
CID 6454242
Guanidinium cyanurate
CID 129712797
[4-Amino-6-(carbamoylamino)-1,3,5-triazin-2-yl]urea
CID 13296074
Boric acid;1,3,5-triazine-2,4,6-triamine;urea
CID 18791860
Azane;formaldehyde;1,3,5-triazine-2,4,6-triamine;urea
CID 20291609
Formaldehyde;1,3,5-triazine-2,4,6-triamine;urea
CID 20536165
(4,6-Dimethoxy-1,3,5-triazin-2-yl)urea
CID 21719995
2-N,2-N-diisocyanato-1,3,5-triazine-2,4,6-triamine
CID 53976416

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea?
The IUPAC name of [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea (CID 13296072) is [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea.
What is the SMILES notation for [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea?
The canonical SMILES for [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea is NC(=O)Nc1nc(NC(N)=O)nc(NC(N)=O)n1.
What is the InChIKey of [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea?
The InChIKey is VMTIKFWVBWMULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N9O3/c7-1(16)10-4-13-5(11-2(8)17)15-6(14-4)12-3(9)18/h(H9,7,8,9,10,11,12,13,14,15,16,17,18).
What are the key properties of [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea?
[4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea has a molecular weight of 255.20 g/mol, XLogP of -1.66, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(carbamoylamino)-1,3,5-triazin-2-yl]urea is sourced from PubChem (CID 13296072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).