2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide

C18H23N5O3 — CID 133326858

IUPAC2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCc1cc(NCCNC(=O)C(C)(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H23N5O3/c1-12-11-15(19-9-10-20-17(24)18(2,3)4)22-16(21-12)13-5-7-14(8-6-13)23(25)26/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,19,21,22)
InChIKeyGZXSPLMOOXNOCC-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.93
Rot. Bonds6

About 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide

2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 133326858) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide
PubChem CID133326858
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCc1cc(NCCNC(=O)C(C)(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H23N5O3/c1-12-11-15(19-9-10-20-17(24)18(2,3)4)22-16(21-12)13-5-7-14(8-6-13)23(25)26/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,19,21,22)
InChIKeyGZXSPLMOOXNOCC-UHFFFAOYSA-N
XLogP2.93
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide (CID 133326858) is 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide is Cc1cc(NCCNC(=O)C(C)(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide?
The InChIKey is GZXSPLMOOXNOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-11-15(19-9-10-20-17(24)18(2,3)4)22-16(21-12)13-5-7-14(8-6-13)23(25)26/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,19,21,22).
What are the key properties of 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 357.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 133326858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).