tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate

C19H24Cl2N6O4 — CID 59705224

IUPACtert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc([N+](=O)[O-])c(NCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H24Cl2N6O4/c1-19(2,3)31-18(28)23-9-5-8-22-17-25-11-15(27(29)30)16(26-17)24-10-12-13(20)6-4-7-14(12)21/h4,6-7,11H,5,8-10H2,1-3H3,(H,23,28)(H2,22,24,25,26)
InChIKeyMQDBPGPCLVZZQW-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.63
Rot. Bonds9

About tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate

tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate (PubChem CID 59705224) has the molecular formula C19H24Cl2N6O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate
PubChem CID59705224
Molecular FormulaC19H24Cl2N6O4
Molecular Weight471.35 g/mol
Exact Mass470.12
IUPAC Nametert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc([N+](=O)[O-])c(NCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H24Cl2N6O4/c1-19(2,3)31-18(28)23-9-5-8-22-17-25-11-15(27(29)30)16(26-17)24-10-12-13(20)6-4-7-14(12)21/h4,6-7,11H,5,8-10H2,1-3H3,(H,23,28)(H2,22,24,25,26)
InChIKeyMQDBPGPCLVZZQW-UHFFFAOYSA-N
XLogP4.63
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate (CID 59705224) is tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ncc([N+](=O)[O-])c(NCc2c(Cl)cccc2Cl)n1.
What is the InChIKey of tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate?
The InChIKey is MQDBPGPCLVZZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O4/c1-19(2,3)31-18(28)23-9-5-8-22-17-25-11-15(27(29)30)16(26-17)24-10-12-13(20)6-4-7-14(12)21/h4,6-7,11H,5,8-10H2,1-3H3,(H,23,28)(H2,22,24,25,26).
What are the key properties of tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate has a molecular weight of 471.35 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 59705224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).