7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H24BrN5O2 — CID 136665529

IUPAC7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1
InChIInChI=1S/C18H24BrN5O2/c1-22-8-10-24(11-9-22)18-20-15-5-7-23(6-4-14(15)17(25)21-18)12-13-2-3-16(19)26-13/h2-3H,4-12H2,1H3,(H,20,21,25)
InChIKeyJTKMPRQITUPBOU-UHFFFAOYSA-N
MW422.33 g/mol
LogP1.48
Rot. Bonds3

About 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665529) has the molecular formula C18H24BrN5O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665529
Molecular FormulaC18H24BrN5O2
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1
InChIInChI=1S/C18H24BrN5O2/c1-22-8-10-24(11-9-22)18-20-15-5-7-23(6-4-14(15)17(25)21-18)12-13-2-3-16(19)26-13/h2-3H,4-12H2,1H3,(H,20,21,25)
InChIKeyJTKMPRQITUPBOU-UHFFFAOYSA-N
XLogP1.48
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-5,6-dimethylpyrimidin-4(3H)-one
CID 135448588
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-(2-methylpropyl)furan-2-carboxamide
CID 24982475
N-(2-furylmethyl)-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide
CID 50964133
(5-Bromofuran-2-yl)-[2-(4-methylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]methanone
CID 53200159
1-(Furan-2-ylmethyl)-3-(1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidin-4-yl)urea
CID 136662660
7-(Furan-2-carbonyl)-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707058
6-[(5-Bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862394
N-(furan-2-ylmethyl)-3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 136180491
N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 41623164
5-bromo-N-{2,7-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}furan-2-carboxamide
CID 44010006
N-[(furan-2-yl)methyl]-2-[4-methyl-2-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetamide
CID 49667364
N-[(Furan-2-YL)methyl]-2-[4-methyl-6-oxo-2-(piperidin-1-YL)-1,6-dihydropyrimidin-1-YL]acetamide
CID 53201753

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665529) is 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1.
What is the InChIKey of 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is JTKMPRQITUPBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O2/c1-22-8-10-24(11-9-22)18-20-15-5-7-23(6-4-14(15)17(25)21-18)12-13-2-3-16(19)26-13/h2-3H,4-12H2,1H3,(H,20,21,25).
What are the key properties of 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 422.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromofuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).