ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide

C27H44N6O — CID 145295674

IUPACethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide
SMILESCC.CC.CC(C)N1CCC(c2ccc(C3(Nc4ncc(C(=O)NN)cn4)CCC3)cc2)CC1
InChIInChI=1S/C23H32N6O.2C2H6/c1-16(2)29-12-8-18(9-13-29)17-4-6-20(7-5-17)23(10-3-11-23)27-22-25-14-19(15-26-22)21(30)28-24;2*1-2/h4-7,14-16,18H,3,8-13,24H2,1-2H3,(H,28,30)(H,25,26,27);2*1-2H3
InChIKeyXMROFFXZNJSWSL-UHFFFAOYSA-N
MW468.69 g/mol
LogP5.21
Rot. Bonds6

About ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide

ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide (PubChem CID 145295674) has the molecular formula C27H44N6O and a molecular weight of 468.69 g/mol. Its IUPAC name is ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Nameethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide
PubChem CID145295674
Molecular FormulaC27H44N6O
Molecular Weight468.69 g/mol
Exact Mass468.36
IUPAC Nameethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide
SMILESCC.CC.CC(C)N1CCC(c2ccc(C3(Nc4ncc(C(=O)NN)cn4)CCC3)cc2)CC1
InChIInChI=1S/C23H32N6O.2C2H6/c1-16(2)29-12-8-18(9-13-29)17-4-6-20(7-5-17)23(10-3-11-23)27-22-25-14-19(15-26-22)21(30)28-24;2*1-2/h4-7,14-16,18H,3,8-13,24H2,1-2H3,(H,28,30)(H,25,26,27);2*1-2H3
InChIKeyXMROFFXZNJSWSL-UHFFFAOYSA-N
XLogP5.21
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide?
The IUPAC name of ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide (CID 145295674) is ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide.
What is the SMILES notation for ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide?
The canonical SMILES for ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide is CC.CC.CC(C)N1CCC(c2ccc(C3(Nc4ncc(C(=O)NN)cn4)CCC3)cc2)CC1.
What is the InChIKey of ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide?
The InChIKey is XMROFFXZNJSWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.2C2H6/c1-16(2)29-12-8-18(9-13-29)17-4-6-20(7-5-17)23(10-3-11-23)27-22-25-14-19(15-26-22)21(30)28-24;2*1-2/h4-7,14-16,18H,3,8-13,24H2,1-2H3,(H,28,30)(H,25,26,27);2*1-2H3.
What are the key properties of ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide?
ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide has a molecular weight of 468.69 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide is sourced from PubChem (CID 145295674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).