butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H24F2N4O2 — CID 68520340

IUPACbutyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncnc3c2C(C)CC3(F)F)CC1
InChIInChI=1S/C17H24F2N4O2/c1-3-4-9-25-16(24)23-7-5-22(6-8-23)15-13-12(2)10-17(18,19)14(13)20-11-21-15/h11-12H,3-10H2,1-2H3
InChIKeyURTAXQVKEHZUCD-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.13
Rot. Bonds4

About butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 68520340) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID68520340
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Namebutyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncnc3c2C(C)CC3(F)F)CC1
InChIInChI=1S/C17H24F2N4O2/c1-3-4-9-25-16(24)23-7-5-22(6-8-23)15-13-12(2)10-17(18,19)14(13)20-11-21-15/h11-12H,3-10H2,1-2H3
InChIKeyURTAXQVKEHZUCD-UHFFFAOYSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 68520340) is butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ncnc3c2C(C)CC3(F)F)CC1.
What is the InChIKey of butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is URTAXQVKEHZUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-3-4-9-25-16(24)23-7-5-22(6-8-23)15-13-12(2)10-17(18,19)14(13)20-11-21-15/h11-12H,3-10H2,1-2H3.
What are the key properties of butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 68520340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).