6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C21H28FN5O2 — CID 20866980

IUPAC6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(CC1CCN(Cc3ccccc3F)CC1)CN2
InChIInChI=1S/C21H28FN5O2/c1-24-19-17(20(28)25(2)21(24)29)13-27(14-23-19)11-15-7-9-26(10-8-15)12-16-5-3-4-6-18(16)22/h3-6,15,23H,7-14H2,1-2H3
InChIKeyJUNXZNITBPRMSG-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.32
Rot. Bonds4

About 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 20866980) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID20866980
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(CC1CCN(Cc3ccccc3F)CC1)CN2
InChIInChI=1S/C21H28FN5O2/c1-24-19-17(20(28)25(2)21(24)29)13-27(14-23-19)11-15-7-9-26(10-8-15)12-16-5-3-4-6-18(16)22/h3-6,15,23H,7-14H2,1-2H3
InChIKeyJUNXZNITBPRMSG-UHFFFAOYSA-N
XLogP1.32
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 20866980) is 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)CN(CC1CCN(Cc3ccccc3F)CC1)CN2.
What is the InChIKey of 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JUNXZNITBPRMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-24-19-17(20(28)25(2)21(24)29)13-27(14-23-19)11-15-7-9-26(10-8-15)12-16-5-3-4-6-18(16)22/h3-6,15,23H,7-14H2,1-2H3.
What are the key properties of 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 401.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20866980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).