(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide

C21H24FN5O3S — CID 40795272

IUPAC(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C21H24FN5O3S/c1-11(2)10-27-17-16(20(29)26(5)21(27)30)19(24-13(4)23-17)31-12(3)18(28)25-15-8-6-14(22)7-9-15/h6-9,11-12H,10H2,1-5H3,(H,25,28)/t12-/m0/s1
InChIKeyPDQWDIGVCGKIMW-LBPRGKRZSA-N
MW445.52 g/mol
LogP2.71
Rot. Bonds6

About (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide

(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide (PubChem CID 40795272) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
PubChem CID40795272
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C21H24FN5O3S/c1-11(2)10-27-17-16(20(29)26(5)21(27)30)19(24-13(4)23-17)31-12(3)18(28)25-15-8-6-14(22)7-9-15/h6-9,11-12H,10H2,1-5H3,(H,25,28)/t12-/m0/s1
InChIKeyPDQWDIGVCGKIMW-LBPRGKRZSA-N
XLogP2.71
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 17439496
(2R)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-ethylpropanamide
CID 40880784
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16520530
N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 16520518
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520491
(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 40818137
N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520633
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16520595
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(1-naphthalen-2-ylethyl)acetamide
CID 16520444
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
5-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16624352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide (CID 40795272) is (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide is Cc1nc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The InChIKey is PDQWDIGVCGKIMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-11(2)10-27-17-16(20(29)26(5)21(27)30)19(24-13(4)23-17)31-12(3)18(28)25-15-8-6-14(22)7-9-15/h6-9,11-12H,10H2,1-5H3,(H,25,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide has a molecular weight of 445.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 40795272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).