tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate

C22H30Cl2N6O3 — CID 122520220

IUPACtert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate
SMILESCc1cc(NCCCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H30Cl2N6O3/c1-14-12-18(25-10-6-7-11-30(5)21(32)33-22(2,3)4)28-19(26-14)29-20(31)27-15-8-9-16(23)17(24)13-15/h8-9,12-13H,6-7,10-11H2,1-5H3,(H3,25,26,27,28,29,31)
InChIKeySWSYYVNKTNZEQL-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate

tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate (PubChem CID 122520220) has the molecular formula C22H30Cl2N6O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate
PubChem CID122520220
Molecular FormulaC22H30Cl2N6O3
Molecular Weight497.43 g/mol
Exact Mass496.18
IUPAC Nametert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate
SMILESCc1cc(NCCCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H30Cl2N6O3/c1-14-12-18(25-10-6-7-11-30(5)21(32)33-22(2,3)4)28-19(26-14)29-20(31)27-15-8-9-16(23)17(24)13-15/h8-9,12-13H,6-7,10-11H2,1-5H3,(H3,25,26,27,28,29,31)
InChIKeySWSYYVNKTNZEQL-UHFFFAOYSA-N
XLogP5.79
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate (CID 122520220) is tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate is Cc1cc(NCCCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate?
The InChIKey is SWSYYVNKTNZEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N6O3/c1-14-12-18(25-10-6-7-11-30(5)21(32)33-22(2,3)4)28-19(26-14)29-20(31)27-15-8-9-16(23)17(24)13-15/h8-9,12-13H,6-7,10-11H2,1-5H3,(H3,25,26,27,28,29,31).
What are the key properties of tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate?
tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate has a molecular weight of 497.43 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methylpyrimidin-4-yl]amino]butyl]-N-methylcarbamate is sourced from PubChem (CID 122520220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).