7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C22H30FN5O3S — CID 73450509

IUPAC7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC1CCN(C(=O)CSC2NC(c3ccc(F)cc3)NC3C2C(=O)N(C)C(=O)N3C)CC1
InChIInChI=1S/C22H30FN5O3S/c1-13-8-10-28(11-9-13)16(29)12-32-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)14-4-6-15(23)7-5-14/h4-7,13,17-20,24-25H,8-12H2,1-3H3
InChIKeyXVMQQMABEQDKKJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.80
Rot. Bonds4

About 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73450509) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73450509
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC1CCN(C(=O)CSC2NC(c3ccc(F)cc3)NC3C2C(=O)N(C)C(=O)N3C)CC1
InChIInChI=1S/C22H30FN5O3S/c1-13-8-10-28(11-9-13)16(29)12-32-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)14-4-6-15(23)7-5-14/h4-7,13,17-20,24-25H,8-12H2,1-3H3
InChIKeyXVMQQMABEQDKKJ-UHFFFAOYSA-N
XLogP1.80
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

Cambridge id 6943365
CID 2927341
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CID 78482434
(7R,9aR)-N-benzyl-7-[(benzylthio)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56860407
5-(Dibutylsulfonio)-1-(4-fluorobenzyl)-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3749054
6-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4-dione
CID 20866980
3-benzyl-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69862778
3-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69895684
3-benzyl-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,5,7-tetraoxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69995046
3-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,5,7-tetraoxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69998603
N-ethyl-4-[[(2S)-2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 8082492
N-ethyl-4-[[(2R)-2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 8082493
N-ethyl-4-[[2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 42814736

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73450509) is 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CC1CCN(C(=O)CSC2NC(c3ccc(F)cc3)NC3C2C(=O)N(C)C(=O)N3C)CC1.
What is the InChIKey of 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XVMQQMABEQDKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-13-8-10-28(11-9-13)16(29)12-32-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)14-4-6-15(23)7-5-14/h4-7,13,17-20,24-25H,8-12H2,1-3H3.
What are the key properties of 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 463.58 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73450509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).