6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

C21H26Cl2N6O2 — CID 155089586

IUPAC6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC(C3OCCCC3N)CC2)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H26Cl2N6O2/c22-13-4-1-3-12(16(13)23)15-17(20(26)30)27-21(28-19(15)25)29-8-6-11(7-9-29)18-14(24)5-2-10-31-18/h1,3-4,11,14,18H,2,5-10,24H2,(H2,26,30)(H2,25,27,28)
InChIKeyGBQOQBDGTKVBMQ-UHFFFAOYSA-N
MW465.39 g/mol
LogP2.85
Rot. Bonds4

About 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (PubChem CID 155089586) has the molecular formula C21H26Cl2N6O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
PubChem CID155089586
Molecular FormulaC21H26Cl2N6O2
Molecular Weight465.39 g/mol
Exact Mass464.15
IUPAC Name6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC(C3OCCCC3N)CC2)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H26Cl2N6O2/c22-13-4-1-3-12(16(13)23)15-17(20(26)30)27-21(28-19(15)25)29-8-6-11(7-9-29)18-14(24)5-2-10-31-18/h1,3-4,11,14,18H,2,5-10,24H2,(H2,26,30)(H2,25,27,28)
InChIKeyGBQOQBDGTKVBMQ-UHFFFAOYSA-N
XLogP2.85
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (CID 155089586) is 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is NC(=O)c1nc(N2CCC(C3OCCCC3N)CC2)nc(N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The InChIKey is GBQOQBDGTKVBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O2/c22-13-4-1-3-12(16(13)23)15-17(20(26)30)27-21(28-19(15)25)29-8-6-11(7-9-29)18-14(24)5-2-10-31-18/h1,3-4,11,14,18H,2,5-10,24H2,(H2,26,30)(H2,25,27,28).
What are the key properties of 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide has a molecular weight of 465.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155089586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).