N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide

C18H21N5O3 — CID 136797487

IUPACN,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1
InChIInChI=1S/C18H21N5O3/c1-21(2)18(25)23-9-7-22(8-10-23)11-14-19-15-12-5-3-4-6-13(12)26-16(15)17(24)20-14/h3-6H,7-11H2,1-2H3,(H,19,20,24)
InChIKeyHKGVDXIIHPCQDN-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.47
Rot. Bonds2

About N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide

N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 136797487) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID136797487
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1
InChIInChI=1S/C18H21N5O3/c1-21(2)18(25)23-9-7-22(8-10-23)11-14-19-15-12-5-3-4-6-13(12)26-16(15)17(24)20-14/h3-6H,7-11H2,1-2H3,(H,19,20,24)
InChIKeyHKGVDXIIHPCQDN-UHFFFAOYSA-N
XLogP1.47
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 136705426
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735155
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135910016
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867984
2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735087
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide (CID 136797487) is N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1.
What is the InChIKey of N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is HKGVDXIIHPCQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-21(2)18(25)23-9-7-22(8-10-23)11-14-19-15-12-5-3-4-6-13(12)26-16(15)17(24)20-14/h3-6H,7-11H2,1-2H3,(H,19,20,24).
What are the key properties of N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 136797487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).