[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea

C16H16N6O3 — CID 4677433

IUPAC[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
SMILESCc1cccn2c(=O)c(C=NNC(N)=O)c(NCc3ccco3)nc12
InChIInChI=1S/C16H16N6O3/c1-10-4-2-6-22-14(10)20-13(18-8-11-5-3-7-25-11)12(15(22)23)9-19-21-16(17)24/h2-7,9,18H,8H2,1H3,(H3,17,21,24)
InChIKeyOTXHLTCCYQHMCP-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.21
Rot. Bonds5

About [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea

[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea (PubChem CID 4677433) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
PubChem CID4677433
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
SMILESCc1cccn2c(=O)c(C=NNC(N)=O)c(NCc3ccco3)nc12
InChIInChI=1S/C16H16N6O3/c1-10-4-2-6-22-14(10)20-13(18-8-11-5-3-7-25-11)12(15(22)23)9-19-21-16(17)24/h2-7,9,18H,8H2,1H3,(H3,17,21,24)
InChIKeyOTXHLTCCYQHMCP-UHFFFAOYSA-N
XLogP1.21
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea with MolForge

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Related Compounds

2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2853421
3-[[(2S)-butan-2-yl]iminomethyl]-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2324129
5-[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3850457
(5Z)-5-[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417994
[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
CID 958866
5-[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912533
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756
9-methyl-2-[(4-methylphenyl)methylamino]-3-[(4-methylphenyl)methyliminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2149733
(5E)-5-[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6914800
N-(furan-2-ylmethyl)-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852295
(5Z)-3-(furan-2-ylmethyl)-5-[[9-methyl-2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6305298

Frequently Asked Questions

What is the IUPAC name of [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea?
The IUPAC name of [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea (CID 4677433) is [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea.
What is the SMILES notation for [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea?
The canonical SMILES for [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea is Cc1cccn2c(=O)c(C=NNC(N)=O)c(NCc3ccco3)nc12.
What is the InChIKey of [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea?
The InChIKey is OTXHLTCCYQHMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-10-4-2-6-22-14(10)20-13(18-8-11-5-3-7-25-11)12(15(22)23)9-19-21-16(17)24/h2-7,9,18H,8H2,1H3,(H3,17,21,24).
What are the key properties of [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea?
[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea has a molecular weight of 340.34 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea is sourced from PubChem (CID 4677433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).