1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea

C16H16N4O2S — CID 47028535

IUPAC1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea
SMILESCc1cccn2c(=O)cc(CNC(=O)NCc3cccs3)nc12
InChIInChI=1S/C16H16N4O2S/c1-11-4-2-6-20-14(21)8-12(19-15(11)20)9-17-16(22)18-10-13-5-3-7-23-13/h2-8H,9-10H2,1H3,(H2,17,18,22)
InChIKeyBXNCTSOVDJSWCE-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.06
Rot. Bonds4

About 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea

1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 47028535) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID47028535
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea
SMILESCc1cccn2c(=O)cc(CNC(=O)NCc3cccs3)nc12
InChIInChI=1S/C16H16N4O2S/c1-11-4-2-6-20-14(21)8-12(19-15(11)20)9-17-16(22)18-10-13-5-3-7-23-13/h2-8H,9-10H2,1H3,(H2,17,18,22)
InChIKeyBXNCTSOVDJSWCE-UHFFFAOYSA-N
XLogP2.06
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea
CID 47028534
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508962
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066287
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
CID 65212039
2-[ethyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
CID 61013216
2-methyl-2-[methyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
CID 62820894
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
9-methyl-2-[(3-pyrazol-1-ylbutan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56781911
2-ethyl-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 59532553
1-(3-methyl-2-pyridinyl)-3-(thiophen-2-ylmethyl)urea
CID 47236047
9-methyl-2-[[[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 97007871

Frequently Asked Questions

What is the IUPAC name of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea (CID 47028535) is 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea is Cc1cccn2c(=O)cc(CNC(=O)NCc3cccs3)nc12.
What is the InChIKey of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is BXNCTSOVDJSWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-4-2-6-20-14(21)8-12(19-15(11)20)9-17-16(22)18-10-13-5-3-7-23-13/h2-8H,9-10H2,1H3,(H2,17,18,22).
What are the key properties of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 328.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 47028535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).