3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine

C25H43N7O3 — CID 143498974

IUPAC3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine
SMILESCC.CN.CONc1cnc(NCc2cccc(C(=O)NCCO)c2)nc1NCC1CCCCC1
InChIInChI=1S/C22H32N6O3.C2H6.CH5N/c1-31-28-19-15-26-22(27-20(19)24-13-16-6-3-2-4-7-16)25-14-17-8-5-9-18(12-17)21(30)23-10-11-29;2*1-2/h5,8-9,12,15-16,28-29H,2-4,6-7,10-11,13-14H2,1H3,(H,23,30)(H2,24,25,26,27);1-2H3;2H2,1H3
InChIKeyQKRQTXSPMFEKHI-UHFFFAOYSA-N
MW489.67 g/mol
LogP3.38
Rot. Bonds11

About 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine

3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine (PubChem CID 143498974) has the molecular formula C25H43N7O3 and a molecular weight of 489.67 g/mol. Its IUPAC name is 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine.

Molecular Properties

Compound Name3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine
PubChem CID143498974
Molecular FormulaC25H43N7O3
Molecular Weight489.67 g/mol
Exact Mass489.34
IUPAC Name3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine
SMILESCC.CN.CONc1cnc(NCc2cccc(C(=O)NCCO)c2)nc1NCC1CCCCC1
InChIInChI=1S/C22H32N6O3.C2H6.CH5N/c1-31-28-19-15-26-22(27-20(19)24-13-16-6-3-2-4-7-16)25-14-17-8-5-9-18(12-17)21(30)23-10-11-29;2*1-2/h5,8-9,12,15-16,28-29H,2-4,6-7,10-11,13-14H2,1H3,(H,23,30)(H2,24,25,26,27);1-2H3;2H2,1H3
InChIKeyQKRQTXSPMFEKHI-UHFFFAOYSA-N
XLogP3.38
TPSA146.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine?
The IUPAC name of 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine (CID 143498974) is 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine.
What is the SMILES notation for 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine?
The canonical SMILES for 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine is CC.CN.CONc1cnc(NCc2cccc(C(=O)NCCO)c2)nc1NCC1CCCCC1.
What is the InChIKey of 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine?
The InChIKey is QKRQTXSPMFEKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3.C2H6.CH5N/c1-31-28-19-15-26-22(27-20(19)24-13-16-6-3-2-4-7-16)25-14-17-8-5-9-18(12-17)21(30)23-10-11-29;2*1-2/h5,8-9,12,15-16,28-29H,2-4,6-7,10-11,13-14H2,1H3,(H,23,30)(H2,24,25,26,27);1-2H3;2H2,1H3.
What are the key properties of 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine?
3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine has a molecular weight of 489.67 g/mol, XLogP of 3.38, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(cyclohexylmethylamino)-5-(methoxyamino)pyrimidin-2-yl]amino]methyl]-N-(2-hydroxyethyl)benzamide;ethane;methanamine is sourced from PubChem (CID 143498974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).