N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

C19H16N4O3 — CID 97209341

IUPACN-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(N[C@H]2COc3ccccc32)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H16N4O3/c1-12-9-18(21-16-11-26-17-8-3-2-7-15(16)17)22-19(20-12)13-5-4-6-14(10-13)23(24)25/h2-10,16H,11H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyXMESHXWBDUJKIW-INIZCTEOSA-N
MW348.36 g/mol
LogP3.91
Rot. Bonds4

About N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 97209341) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID97209341
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC NameN-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(N[C@H]2COc3ccccc32)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H16N4O3/c1-12-9-18(21-16-11-26-17-8-3-2-7-15(16)17)22-19(20-12)13-5-4-6-14(10-13)23(24)25/h2-10,16H,11H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyXMESHXWBDUJKIW-INIZCTEOSA-N
XLogP3.91
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (CID 97209341) is N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(N[C@H]2COc3ccccc32)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is XMESHXWBDUJKIW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-12-9-18(21-16-11-26-17-8-3-2-7-15(16)17)22-19(20-12)13-5-4-6-14(10-13)23(24)25/h2-10,16H,11H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 348.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 97209341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).