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

C22H33N5O3S — CID 40818137

IUPAC(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NCC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C22H33N5O3S/c1-13(2)12-27-18-17(21(29)26(5)22(27)30)20(25-15(4)24-18)31-14(3)19(28)23-11-16-9-7-6-8-10-16/h13-14,16H,6-12H2,1-5H3,(H,23,28)/t14-/m0/s1
InChIKeyXXHLQCYVTSYMHL-AWEZNQCLSA-N
MW447.61 g/mol
LogP2.63
Rot. Bonds7

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

(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide (PubChem CID 40818137) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
PubChem CID40818137
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NCC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C22H33N5O3S/c1-13(2)12-27-18-17(21(29)26(5)22(27)30)20(25-15(4)24-18)31-14(3)19(28)23-11-16-9-7-6-8-10-16/h13-14,16H,6-12H2,1-5H3,(H,23,28)/t14-/m0/s1
InChIKeyXXHLQCYVTSYMHL-AWEZNQCLSA-N
XLogP2.63
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 40795272
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 17439496
N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 16520518
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
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
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520633
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
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-(3,4-dimethylphenyl)acetamide
CID 16520569

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide (CID 40818137) is (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)NCC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
The InChIKey is XXHLQCYVTSYMHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-13(2)12-27-18-17(21(29)26(5)22(27)30)20(25-15(4)24-18)31-14(3)19(28)23-11-16-9-7-6-8-10-16/h13-14,16H,6-12H2,1-5H3,(H,23,28)/t14-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide?
(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide has a molecular weight of 447.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide is sourced from PubChem (CID 40818137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).