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

C21H28FN5O3S — CID 44969561

IUPACN-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NC3CCCC3)NC(c3ccccc3F)NC2N(C)C1=O
InChIInChI=1S/C21H28FN5O3S/c1-26-18-16(20(29)27(2)21(26)30)19(31-11-15(28)23-12-7-3-4-8-12)25-17(24-18)13-9-5-6-10-14(13)22/h5-6,9-10,12,16-19,24-25H,3-4,7-8,11H2,1-2H3,(H,23,28)
InChIKeyXCRLRFKZONFASE-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.60
Rot. Bonds5

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

N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 44969561) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID44969561
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC NameN-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NC3CCCC3)NC(c3ccccc3F)NC2N(C)C1=O
InChIInChI=1S/C21H28FN5O3S/c1-26-18-16(20(29)27(2)21(26)30)19(31-11-15(28)23-12-7-3-4-8-12)25-17(24-18)13-9-5-6-10-14(13)22/h5-6,9-10,12,16-19,24-25H,3-4,7-8,11H2,1-2H3,(H,23,28)
InChIKeyXCRLRFKZONFASE-UHFFFAOYSA-N
XLogP1.60
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 44969561) is N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CN1C(=O)C2C(SCC(=O)NC3CCCC3)NC(c3ccccc3F)NC2N(C)C1=O.
What is the InChIKey of N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is XCRLRFKZONFASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-26-18-16(20(29)27(2)21(26)30)19(31-11-15(28)23-12-7-3-4-8-12)25-17(24-18)13-9-5-6-10-14(13)22/h5-6,9-10,12,16-19,24-25H,3-4,7-8,11H2,1-2H3,(H,23,28).
What are the key properties of N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 44969561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).