2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C19H26FN5O3S — CID 167998773

IUPAC2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCCC1NC(SCC(=O)Nc2ccc(F)cc2)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C19H26FN5O3S/c1-4-5-13-22-16-15(18(27)25(3)19(28)24(16)2)17(23-13)29-10-14(26)21-12-8-6-11(20)7-9-12/h6-9,13,15-17,22-23H,4-5,10H2,1-3H3,(H,21,26)
InChIKeySMCGJDUYTSQXGQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.61
Rot. Bonds6

About 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 167998773) has the molecular formula C19H26FN5O3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID167998773
Molecular FormulaC19H26FN5O3S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Name2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCCC1NC(SCC(=O)Nc2ccc(F)cc2)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C19H26FN5O3S/c1-4-5-13-22-16-15(18(27)25(3)19(28)24(16)2)17(23-13)29-10-14(26)21-12-8-6-11(20)7-9-12/h6-9,13,15-17,22-23H,4-5,10H2,1-3H3,(H,21,26)
InChIKeySMCGJDUYTSQXGQ-UHFFFAOYSA-N
XLogP1.61
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 167998773) is 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is CCCC1NC(SCC(=O)Nc2ccc(F)cc2)C2C(=O)N(C)C(=O)N(C)C2N1.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is SMCGJDUYTSQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S/c1-4-5-13-22-16-15(18(27)25(3)19(28)24(16)2)17(23-13)29-10-14(26)21-12-8-6-11(20)7-9-12/h6-9,13,15-17,22-23H,4-5,10H2,1-3H3,(H,21,26).
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 423.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 167998773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).