4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine

C20H26FN6O- — CID 87841935

IUPAC4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNCN2[O-]
InChIInChI=1S/C20H26FN6O/c1-14-11-15(21)5-6-16(14)18-17-12-22-13-27(28)19(17)25-20(24-18)23-7-4-10-26-8-2-3-9-26/h5-6,11,22H,2-4,7-10,12-13H2,1H3,(H,23,24,25)/q-1
InChIKeyFSAWBYCMCNYHLA-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.85
Rot. Bonds6

About 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine

4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine (PubChem CID 87841935) has the molecular formula C20H26FN6O- and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine
PubChem CID87841935
Molecular FormulaC20H26FN6O-
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNCN2[O-]
InChIInChI=1S/C20H26FN6O/c1-14-11-15(21)5-6-16(14)18-17-12-22-13-27(28)19(17)25-20(24-18)23-7-4-10-26-8-2-3-9-26/h5-6,11,22H,2-4,7-10,12-13H2,1H3,(H,23,24,25)/q-1
InChIKeyFSAWBYCMCNYHLA-UHFFFAOYSA-N
XLogP2.85
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Revaprazan
CID 204104
Revaprazan Hydrochloride
CID 204103
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5H-Benzo(6,7)cyclohepta(1,2-d)pyrimidin-2-amine, 4-((3R)-3-amino-1-pyrrolidinyl)-6,7-dihydro-
CID 25068753
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071004
A-940894
CID 25071319
6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
6-(4-Methylpiperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25128822
14-Fluoro-6-(piperazin-1-yl)-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25128824
9-phenyl-4-(piperazin-1-yl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-amine
CID 25129169
5-(Aminomethyl)-6-(2-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10286219
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-2,4-diamine
CID 80767779

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine (CID 87841935) is 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNCN2[O-].
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine?
The InChIKey is FSAWBYCMCNYHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN6O/c1-14-11-15(21)5-6-16(14)18-17-12-22-13-27(28)19(17)25-20(24-18)23-7-4-10-26-8-2-3-9-26/h5-6,11,22H,2-4,7-10,12-13H2,1H3,(H,23,24,25)/q-1.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine?
4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine has a molecular weight of 385.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 87841935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).