7-(2-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 44969523

IUPAC7-(2-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(c3ccccc3F)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)14-6-4-5-7-15(14)23/h4-7,13,17-20,24-25H,8-12H2,1-3H3
InChIKeyXAQDAIBZCTWUSV-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.80
Rot. Bonds4

About 7-(2-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-(2-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 44969523) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 7-(2-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-(2-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 CID44969523
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name7-(2-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(c3ccccc3F)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)14-6-4-5-7-15(14)23/h4-7,13,17-20,24-25H,8-12H2,1-3H3
InChIKeyXAQDAIBZCTWUSV-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-(2-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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Frequently Asked Questions

What is the IUPAC name of 7-(2-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-(2-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 44969523) is 7-(2-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-(2-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-(2-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(c3ccccc3F)NC3C2C(=O)N(C)C(=O)N3C)CC1.
What is the InChIKey of 7-(2-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 XAQDAIBZCTWUSV-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)14-6-4-5-7-15(14)23/h4-7,13,17-20,24-25H,8-12H2,1-3H3.
What are the key properties of 7-(2-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-(2-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-(2-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 44969523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).