tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C22H28Cl2N6O3 — CID 122520283

IUPACtert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H28Cl2N6O3/c1-13-10-18(26-15-6-5-9-30(12-15)21(32)33-22(2,3)4)28-19(25-13)29-20(31)27-14-7-8-16(23)17(24)11-14/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H3,25,26,27,28,29,31)
InChIKeyKJUQHNBKTZMTRO-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 122520283) has the molecular formula C22H28Cl2N6O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID122520283
Molecular FormulaC22H28Cl2N6O3
Molecular Weight495.41 g/mol
Exact Mass494.16
IUPAC Nametert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H28Cl2N6O3/c1-13-10-18(26-15-6-5-9-30(12-15)21(32)33-22(2,3)4)28-19(25-13)29-20(31)27-14-7-8-16(23)17(24)11-14/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H3,25,26,27,28,29,31)
InChIKeyKJUQHNBKTZMTRO-UHFFFAOYSA-N
XLogP5.55
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 122520283) is tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is Cc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is KJUQHNBKTZMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N6O3/c1-13-10-18(26-15-6-5-9-30(12-15)21(32)33-22(2,3)4)28-19(25-13)29-20(31)27-14-7-8-16(23)17(24)11-14/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H3,25,26,27,28,29,31).
What are the key properties of tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 495.41 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122520283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).