1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea

C16H21N5O3 — CID 138025925

IUPAC1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea
SMILESCN(C)Cc1ccnc(NC(=O)NCc2noc3c2COCC3)c1
InChIInChI=1S/C16H21N5O3/c1-21(2)9-11-3-5-17-15(7-11)19-16(22)18-8-13-12-10-23-6-4-14(12)24-20-13/h3,5,7H,4,6,8-10H2,1-2H3,(H2,17,18,19,22)
InChIKeyBAKAHYKFUNAJJN-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.53
Rot. Bonds5

About 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea

1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea (PubChem CID 138025925) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea
PubChem CID138025925
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea
SMILESCN(C)Cc1ccnc(NC(=O)NCc2noc3c2COCC3)c1
InChIInChI=1S/C16H21N5O3/c1-21(2)9-11-3-5-17-15(7-11)19-16(22)18-8-13-12-10-23-6-4-14(12)24-20-13/h3,5,7H,4,6,8-10H2,1-2H3,(H2,17,18,19,22)
InChIKeyBAKAHYKFUNAJJN-UHFFFAOYSA-N
XLogP1.53
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea with MolForge

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Related Compounds

1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-ethyl-2-pyridinyl)urea
CID 138026074
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(2-propan-2-yloxy-4-pyridinyl)urea
CID 138025032
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-1,3-thiazol-2-yl]urea
CID 138025312
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(2-methylquinolin-4-yl)urea
CID 154770302
1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea
CID 167958131
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 18101746
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 167876917
N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine
CID 136563460
1-cyclopropyl-3-[4-(methylaminomethyl)-2-pyridinyl]urea
CID 142344622
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913035
1-(4-bromo-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913036

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea?
The IUPAC name of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea (CID 138025925) is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea?
The canonical SMILES for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea is CN(C)Cc1ccnc(NC(=O)NCc2noc3c2COCC3)c1.
What is the InChIKey of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea?
The InChIKey is BAKAHYKFUNAJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-21(2)9-11-3-5-17-15(7-11)19-16(22)18-8-13-12-10-23-6-4-14(12)24-20-13/h3,5,7H,4,6,8-10H2,1-2H3,(H2,17,18,19,22).
What are the key properties of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea?
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea has a molecular weight of 331.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea is sourced from PubChem (CID 138025925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).