4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C20H21N3OS — CID 35575962

IUPAC4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCn1c2c(c(S[C@H](N)c3cccc4ccccc34)nc1=O)CCC2
InChIInChI=1S/C20H21N3OS/c1-2-23-17-12-6-11-16(17)19(22-20(23)24)25-18(21)15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10,18H,2,6,11-12,21H2,1H3/t18-/m0/s1
InChIKeySJOMZVVZLPHMBX-SFHVURJKSA-N
MW351.48 g/mol
LogP3.65
Rot. Bonds4

About 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35575962) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35575962
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCn1c2c(c(S[C@H](N)c3cccc4ccccc34)nc1=O)CCC2
InChIInChI=1S/C20H21N3OS/c1-2-23-17-12-6-11-16(17)19(22-20(23)24)25-18(21)15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10,18H,2,6,11-12,21H2,1H3/t18-/m0/s1
InChIKeySJOMZVVZLPHMBX-SFHVURJKSA-N
XLogP3.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35575962) is 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCn1c2c(c(S[C@H](N)c3cccc4ccccc34)nc1=O)CCC2.
What is the InChIKey of 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is SJOMZVVZLPHMBX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-23-17-12-6-11-16(17)19(22-20(23)24)25-18(21)15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10,18H,2,6,11-12,21H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 351.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(naphthalen-1-yl)methyl]sulfanyl-1-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35575962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).