2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide

C22H27BrN6O3 — CID 142188303

IUPAC2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide
SMILESCc1ccc(Nc2ncc(Br)c(NC(C)CO)n2)cc1CNCC1=CN=CCC1.O=C=O
InChIInChI=1S/C21H27BrN6O.CO2/c1-14-5-6-18(8-17(14)11-24-10-16-4-3-7-23-9-16)27-21-25-12-19(22)20(28-21)26-15(2)13-29;2-1-3/h5-9,12,15,24,29H,3-4,10-11,13H2,1-2H3,(H2,25,26,27,28);
InChIKeyKWKIURPFZISPIM-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.34
Rot. Bonds9

About 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide

2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide (PubChem CID 142188303) has the molecular formula C22H27BrN6O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide.

Molecular Properties

Compound Name2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide
PubChem CID142188303
Molecular FormulaC22H27BrN6O3
Molecular Weight503.40 g/mol
Exact Mass502.13
IUPAC Name2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide
SMILESCc1ccc(Nc2ncc(Br)c(NC(C)CO)n2)cc1CNCC1=CN=CCC1.O=C=O
InChIInChI=1S/C21H27BrN6O.CO2/c1-14-5-6-18(8-17(14)11-24-10-16-4-3-7-23-9-16)27-21-25-12-19(22)20(28-21)26-15(2)13-29;2-1-3/h5-9,12,15,24,29H,3-4,10-11,13H2,1-2H3,(H2,25,26,27,28);
InChIKeyKWKIURPFZISPIM-UHFFFAOYSA-N
XLogP3.34
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide?
The IUPAC name of 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide (CID 142188303) is 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide.
What is the SMILES notation for 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide?
The canonical SMILES for 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide is Cc1ccc(Nc2ncc(Br)c(NC(C)CO)n2)cc1CNCC1=CN=CCC1.O=C=O.
What is the InChIKey of 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide?
The InChIKey is KWKIURPFZISPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O.CO2/c1-14-5-6-18(8-17(14)11-24-10-16-4-3-7-23-9-16)27-21-25-12-19(22)20(28-21)26-15(2)13-29;2-1-3/h5-9,12,15,24,29H,3-4,10-11,13H2,1-2H3,(H2,25,26,27,28);.
What are the key properties of 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide?
2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide has a molecular weight of 503.40 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide is sourced from PubChem (CID 142188303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).