2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

C20H25N7O2 — CID 175704639

IUPAC2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(Nc2ncc3c(n2)NC(=O)NC3)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C20H25N7O2/c1-13-8-15(23-19-21-9-14-10-22-20(28)25-18(14)24-19)2-3-17(13)27-6-4-26(5-7-27)16-11-29-12-16/h2-3,8-9,16H,4-7,10-12H2,1H3,(H3,21,22,23,24,25,28)
InChIKeyDAAUYACPLRWGIY-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.68
Rot. Bonds4

About 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (PubChem CID 175704639) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
PubChem CID175704639
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(Nc2ncc3c(n2)NC(=O)NC3)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C20H25N7O2/c1-13-8-15(23-19-21-9-14-10-22-20(28)25-18(14)24-19)2-3-17(13)27-6-4-26(5-7-27)16-11-29-12-16/h2-3,8-9,16H,4-7,10-12H2,1H3,(H3,21,22,23,24,25,28)
InChIKeyDAAUYACPLRWGIY-UHFFFAOYSA-N
XLogP1.68
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 90878069
1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589742
CID 70880907
CID 70880907
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90210684
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 154963646
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121246819
1-[2-methyl-4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362652
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624855

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (CID 175704639) is 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is Cc1cc(Nc2ncc3c(n2)NC(=O)NC3)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is DAAUYACPLRWGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-13-8-15(23-19-21-9-14-10-22-20(28)25-18(14)24-19)2-3-17(13)27-6-4-26(5-7-27)16-11-29-12-16/h2-3,8-9,16H,4-7,10-12H2,1H3,(H3,21,22,23,24,25,28).
What are the key properties of 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 395.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 175704639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).