5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide

C16H18N4O2 — CID 25115372

IUPAC5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide
SMILESCN(C)C(=O)c1ncc(-c2cccc3c2C[C@H](N)CO3)cn1
InChIInChI=1S/C16H18N4O2/c1-20(2)16(21)15-18-7-10(8-19-15)12-4-3-5-14-13(12)6-11(17)9-22-14/h3-5,7-8,11H,6,9,17H2,1-2H3/t11-/m0/s1
InChIKeyNIJVTUNJQPMATC-NSHDSACASA-N
MW298.35 g/mol
LogP1.11
Rot. Bonds2

About 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide

5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide (PubChem CID 25115372) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide
PubChem CID25115372
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide
SMILESCN(C)C(=O)c1ncc(-c2cccc3c2C[C@H](N)CO3)cn1
InChIInChI=1S/C16H18N4O2/c1-20(2)16(21)15-18-7-10(8-19-15)12-4-3-5-14-13(12)6-11(17)9-22-14/h3-5,7-8,11H,6,9,17H2,1-2H3/t11-/m0/s1
InChIKeyNIJVTUNJQPMATC-NSHDSACASA-N
XLogP1.11
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide (CID 25115372) is 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide is CN(C)C(=O)c1ncc(-c2cccc3c2C[C@H](N)CO3)cn1.
What is the InChIKey of 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide?
The InChIKey is NIJVTUNJQPMATC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O2/c1-20(2)16(21)15-18-7-10(8-19-15)12-4-3-5-14-13(12)6-11(17)9-22-14/h3-5,7-8,11H,6,9,17H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide?
5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-amino-3,4-dihydro-2H-chromen-5-yl]-N,N-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 25115372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).