1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea

C19H22N8O — CID 57402010

IUPAC1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea
SMILESCNC(=O)N(C)Cc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1
InChIInChI=1S/C19H22N8O/c1-20-18-15-16(27(4)10-22-15)12-8-14(24-17(12)25-18)13-7-5-6-11(23-13)9-26(3)19(28)21-2/h5-8,10H,9H2,1-4H3,(H,21,28)(H2,20,24,25)
InChIKeyYPCIUWWEHGOPNN-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.32
Rot. Bonds4

About 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea

1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea (PubChem CID 57402010) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea
PubChem CID57402010
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea
SMILESCNC(=O)N(C)Cc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1
InChIInChI=1S/C19H22N8O/c1-20-18-15-16(27(4)10-22-15)12-8-14(24-17(12)25-18)13-7-5-6-11(23-13)9-26(3)19(28)21-2/h5-8,10H,9H2,1-4H3,(H,21,28)(H2,20,24,25)
InChIKeyYPCIUWWEHGOPNN-UHFFFAOYSA-N
XLogP2.32
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea?
The IUPAC name of 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea (CID 57402010) is 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea?
The canonical SMILES for 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea is CNC(=O)N(C)Cc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1.
What is the InChIKey of 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea?
The InChIKey is YPCIUWWEHGOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-20-18-15-16(27(4)10-22-15)12-8-14(24-17(12)25-18)13-7-5-6-11(23-13)9-26(3)19(28)21-2/h5-8,10H,9H2,1-4H3,(H,21,28)(H2,20,24,25).
What are the key properties of 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea?
1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea has a molecular weight of 378.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea is sourced from PubChem (CID 57402010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).